N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

C21H26N4O2S — CID 97446637

IUPACN-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC(C)[C@H](C)NC(=O)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1
InChIInChI=1S/C21H26N4O2S/c1-13(2)14(3)23-20(26)18-12-22-21(28-18)19-16-8-7-15(11-17(16)27-24-19)25-9-5-4-6-10-25/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyBFKSHMLIKIURCV-AWEZNQCLSA-N
MW398.53 g/mol
LogP4.72
Rot. Bonds5

About N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide

N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 97446637) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID97446637
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCC(C)[C@H](C)NC(=O)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1
InChIInChI=1S/C21H26N4O2S/c1-13(2)14(3)23-20(26)18-12-22-21(28-18)19-16-8-7-15(11-17(16)27-24-19)25-9-5-4-6-10-25/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyBFKSHMLIKIURCV-AWEZNQCLSA-N
XLogP4.72
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide (CID 97446637) is N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is CC(C)[C@H](C)NC(=O)c1cnc(-c2noc3cc(N4CCCCC4)ccc23)s1.
What is the InChIKey of N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is BFKSHMLIKIURCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13(2)14(3)23-20(26)18-12-22-21(28-18)19-16-8-7-15(11-17(16)27-24-19)25-9-5-4-6-10-25/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide?
N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methylbutan-2-yl]-2-(6-piperidin-1-yl-1,2-benzoxazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97446637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).