(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

C25H25N5O3S — CID 177213456

IUPAC(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)c4nc5ccccc5o4)[C@H]3C)n2)cn1
InChIInChI=1S/C25H25N5O3S/c1-15-9-10-17(12-26-15)20-14-34-22(28-20)13-27-23(31)18-6-5-11-30(16(18)2)25(32)24-29-19-7-3-4-8-21(19)33-24/h3-4,7-10,12,14,16,18H,5-6,11,13H2,1-2H3,(H,27,31)/t16-,18-/m0/s1
InChIKeyQBHBJZMPDDRTBX-WMZOPIPTSA-N
MW475.57 g/mol
LogP4.21
Rot. Bonds5

About (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide

(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 177213456) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
PubChem CID177213456
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
SMILESCc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)c4nc5ccccc5o4)[C@H]3C)n2)cn1
InChIInChI=1S/C25H25N5O3S/c1-15-9-10-17(12-26-15)20-14-34-22(28-20)13-27-23(31)18-6-5-11-30(16(18)2)25(32)24-29-19-7-3-4-8-21(19)33-24/h3-4,7-10,12,14,16,18H,5-6,11,13H2,1-2H3,(H,27,31)/t16-,18-/m0/s1
InChIKeyQBHBJZMPDDRTBX-WMZOPIPTSA-N
XLogP4.21
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-1-(2-cyclobutyloxyacetyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213892
(2S,3S)-1-[2-(2-fluoroethoxy)acetyl]-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213448
(2S,3S)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-3-carboxamide
CID 177213680
(2S,3S)-2-methyl-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213534
(2S,3S)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]acetyl]-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpiperidine-3-carboxamide
CID 177213878
1-[1-(2-aminoethyl)triazole-4-carbonyl]-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213647
cis-(1S,2R)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 95756886
6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54913406
(2S,3S)-2-methyl-N-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
CID 177213683
(2R,3R)-1-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116580
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110393700
tert-butyl N-[(1R)-1-(4-fluorophenyl)-2-[2-[(2S,3S)-2-methyl-3-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylcarbamoyl]piperidin-1-yl]-2-oxoethoxy]ethyl]carbamate
CID 177213729

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide (CID 177213456) is (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)c4nc5ccccc5o4)[C@H]3C)n2)cn1.
What is the InChIKey of (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is QBHBJZMPDDRTBX-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-15-9-10-17(12-26-15)20-14-34-22(28-20)13-27-23(31)18-6-5-11-30(16(18)2)25(32)24-29-19-7-3-4-8-21(19)33-24/h3-4,7-10,12,14,16,18H,5-6,11,13H2,1-2H3,(H,27,31)/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide?
(2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177213456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).