(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H26N4O2S — CID 40588008

IUPAC(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(S[C@@H](C)C(=O)NCC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C19H26N4O2S/c1-13(18(24)20-12-14-6-4-3-5-7-14)26-19-21-17(22-23-19)15-8-10-16(25-2)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,24)(H,21,22,23)/t13-/m0/s1
InChIKeyWKDIUQZHJSYHQN-ZDUSSCGKSA-N
MW374.51 g/mol
LogP3.66
Rot. Bonds7

About (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40588008) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40588008
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(S[C@@H](C)C(=O)NCC3CCCCC3)n[nH]2)cc1
InChIInChI=1S/C19H26N4O2S/c1-13(18(24)20-12-14-6-4-3-5-7-14)26-19-21-17(22-23-19)15-8-10-16(25-2)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,24)(H,21,22,23)/t13-/m0/s1
InChIKeyWKDIUQZHJSYHQN-ZDUSSCGKSA-N
XLogP3.66
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8986333
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7896714
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615
N-cyclopentyl-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 47080636
N-(cyclohexylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 42974172
(2R)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 8740255
(2S)-N-(2,5-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986294
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7896701
N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42975870
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 94813795

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40588008) is (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(S[C@@H](C)C(=O)NCC3CCCCC3)n[nH]2)cc1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is WKDIUQZHJSYHQN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-13(18(24)20-12-14-6-4-3-5-7-14)26-19-21-17(22-23-19)15-8-10-16(25-2)11-9-15/h8-11,13-14H,3-7,12H2,1-2H3,(H,20,24)(H,21,22,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 374.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40588008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).