N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide

C21H19N3O2S — CID 167466527

IUPACN-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NC[C@@H](O)Cc2ccccc2)cc1C#Cc1cncs1
InChIInChI=1S/C21H19N3O2S/c1-15-17(7-8-20-13-22-14-27-20)10-18(11-23-15)21(26)24-12-19(25)9-16-5-3-2-4-6-16/h2-6,10-11,13-14,19,25H,9,12H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyQBFBMCIOSGHIME-IBGZPJMESA-N
MW377.47 g/mol
LogP2.58
Rot. Bonds5

About N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide

N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 167466527) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide
PubChem CID167466527
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)NC[C@@H](O)Cc2ccccc2)cc1C#Cc1cncs1
InChIInChI=1S/C21H19N3O2S/c1-15-17(7-8-20-13-22-14-27-20)10-18(11-23-15)21(26)24-12-19(25)9-16-5-3-2-4-6-16/h2-6,10-11,13-14,19,25H,9,12H2,1H3,(H,24,26)/t19-/m0/s1
InChIKeyQBFBMCIOSGHIME-IBGZPJMESA-N
XLogP2.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-hydroxy-3-phenylpropyl]-N,6-dimethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-3-carboxamide
CID 167466536
N-(2-hydroxy-3-phenylpropyl)-5-methylpyrazine-2-carboxamide
CID 111102422
N-(2-hydroxy-3-phenylpropyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 111102526
N-(2-hydroxy-3-phenylpropyl)-3,5-dimethoxybenzamide
CID 56765275
N-(2-hydroxy-3-phenylpropyl)pyrazine-2-carboxamide
CID 90534299
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491
N-(2-hydroxy-3-phenylpropyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 111107196
3-cyano-N-(2-hydroxy-3-phenylpropyl)benzamide
CID 56765259
N-(2-hydroxy-3-phenylpropyl)-3-propoxybenzamide
CID 111102702
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
N-(2-hydroxy-3-phenylpropyl)-2,5-dimethylfuran-3-carboxamide
CID 90534310
2-[2-ethoxy-4-[(2-hydroxy-3-phenylpropyl)carbamoyl]phenoxy]acetic acid
CID 119184092

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide (CID 167466527) is N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide is Cc1ncc(C(=O)NC[C@@H](O)Cc2ccccc2)cc1C#Cc1cncs1.
What is the InChIKey of N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide?
The InChIKey is QBFBMCIOSGHIME-IBGZPJMESA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-17(7-8-20-13-22-14-27-20)10-18(11-23-15)21(26)24-12-19(25)9-16-5-3-2-4-6-16/h2-6,10-11,13-14,19,25H,9,12H2,1H3,(H,24,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide?
N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-3-phenylpropyl]-6-methyl-5-[2-(1,3-thiazol-5-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 167466527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).