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CAS 224436-97-9 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine molecular structure lightbox
CAS RN: 224436-97-9

5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251007 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS224436-97-9
  • Purity/Analytical Methods: >99.0%
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224436-97-9 / 5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-amine

Standard CAS: 224436-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
224436-97-9
Multi CAS
No
Molecular Formula
C11H15N3OS2
Molecular Weight
269.400000
Exact Mass
269.065654
SMILES
CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)N
InChI
InChI=1S/C11H15N3OS2/c1-11(2,3)7-4-13-8(15-7)6-16-9-5-14-10(12)17-9/h4-5H,6H2,1-3H3,(H2,12,14)
InChIKey
UNUCZJRZFFSFFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
71.29
TPSA
64.94

LogP / Solubility

WLOGP
3.3
MLOGP
2.92
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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