(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide

C21H21N7O2 — CID 97253762

IUPAC(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
SMILESN#C[C@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C21H21N7O2/c22-14-18(20(29)24-15-16-6-8-23-9-7-16)19-25-26-21(27-10-12-30-13-11-27)28(19)17-4-2-1-3-5-17/h1-9,18H,10-13,15H2,(H,24,29)/t18-/m0/s1
InChIKeySBIPFQHFAVTHEB-SFHVURJKSA-N
MW403.45 g/mol
LogP1.42
Rot. Bonds6

About (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide

(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 97253762) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID97253762
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
SMILESN#C[C@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C21H21N7O2/c22-14-18(20(29)24-15-16-6-8-23-9-7-16)19-25-26-21(27-10-12-30-13-11-27)28(19)17-4-2-1-3-5-17/h1-9,18H,10-13,15H2,(H,24,29)/t18-/m0/s1
InChIKeySBIPFQHFAVTHEB-SFHVURJKSA-N
XLogP1.42
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

4,4-dimethyl-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopentanenitrile
CID 7741708
(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-oxo-5-phenylpent-4-enenitrile
CID 60528149
N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55459813
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-pyridin-4-ylprop-2-enenitrile
CID 3651506
N-(benzylcarbamoyl)-2-[(4-benzyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500288
N-(3-morpholin-4-ylphenyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110612953
N-[(2R)-1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95394965
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
N-(2,6-diethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626764
N-(cyclohexylmethyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55385621
(Z)-3-[4-[(E)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)ethenyl]phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
CID 99708009
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide (CID 97253762) is (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide is N#C[C@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is SBIPFQHFAVTHEB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-14-18(20(29)24-15-16-6-8-23-9-7-16)19-25-26-21(27-10-12-30-13-11-27)28(19)17-4-2-1-3-5-17/h1-9,18H,10-13,15H2,(H,24,29)/t18-/m0/s1.
What are the key properties of (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide?
(2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 403.45 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 97253762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).