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CAS 1004316-93-1 3-methyl-1-[(3S)-2-oxooxolan-3-yl]-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea molecular structure lightbox
CAS RN: 1004316-93-1

3-methyl-1-[(3S)-2-oxooxolan-3-yl]-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

  • Product code: SSC-001013
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1004316-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1004316-93-1 / 1-methyl-3-[(3S)-2-oxooxolan-3-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

1-methyl-3-(2-oxooxolan-3-yl)-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea | 1-methyl-3-(2-oxooxolan-3-yl)-1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea | SCHEMBL10164422

Standard CAS: 1004316-93-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1004316-93-1
Multi CAS
Yes
Molecular Formula
C13H19N3O3S
Molecular Weight
297.380000
Exact Mass
297.114713
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@H]2CCOC2=O
InChI
InChI=1S/C13H19N3O3S/c1-8(2)11-14-9(7-20-11)6-16(3)13(18)15-10-4-5-19-12(10)17/h7-8,10H,4-6H2,1-3H3,(H,15,18)/t10-/m0/s1
InChIKey
CCSVVYNNTWRTHI-JTQLQIEISA-N
Synonyms
1-methyl-3-(2-oxooxolan-3-yl)-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea 1-methyl-3-(2-oxooxolan-3-yl)-1-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea SCHEMBL10164422

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
75.57
TPSA
71.53

LogP / Solubility

WLOGP
1.72
MLOGP
1.53
XLogP3
1.4
Consensus LogP
1.55
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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