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CAS 216955-61-2 4-METHYL-2-[1-(TERT-BUTOXYCARBONYL)PIPERID-4-YL]-1,3-THIAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 216955-61-2

4-METHYL-2-[1-(TERT-BUTOXYCARBONYL)PIPERID-4-YL]-1,3-THIAZOLE-5-CARBOXYLIC ACID

  • Product code: SSC-104381
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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 216955-61-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

216955-61-2 / 4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid

Standard CAS: 216955-61-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216955-61-2
Multi CAS
No
Molecular Formula
C15H22N2O4S
Molecular Weight
326.400000
Exact Mass
326.130028
SMILES
CC1=C(SC(=N1)C2CCN(CC2)C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C15H22N2O4S/c1-9-11(13(18)19)22-12(16-9)10-5-7-17(8-6-10)14(20)21-15(2,3)4/h10H,5-8H2,1-4H3,(H,18,19)
InChIKey
XDKKXEMKXSGKOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.59
TPSA
79.73

LogP / Solubility

WLOGP
3.26
MLOGP
2.89
XLogP3
2.7
Consensus LogP
2.95
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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