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

C19H23N5O2S — CID 7902727

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-n2cnnc2S[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1
InChIInChI=1S/C19H23N5O2S/c1-14(17(25)22-19(12-20)9-4-3-5-10-19)27-18-23-21-13-24(18)15-7-6-8-16(11-15)26-2/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyNHTVQIOPIMWINO-AWEZNQCLSA-N
MW385.49 g/mol
LogP3.10
Rot. Bonds6

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

(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7902727) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7902727
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-n2cnnc2S[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1
InChIInChI=1S/C19H23N5O2S/c1-14(17(25)22-19(12-20)9-4-3-5-10-19)27-18-23-21-13-24(18)15-7-6-8-16(11-15)26-2/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyNHTVQIOPIMWINO-AWEZNQCLSA-N
XLogP3.10
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40585995
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902736
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7902700
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902232
(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
(2R)-N-cyclohexyl-N-ethyl-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902694
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593
N-(1-cyanocyclopentyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 87017619
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41168965

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7902727) is (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cccc(-n2cnnc2S[C@@H](C)C(=O)NC2(C#N)CCCCC2)c1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NHTVQIOPIMWINO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-14(17(25)22-19(12-20)9-4-3-5-10-19)27-18-23-21-13-24(18)15-7-6-8-16(11-15)26-2/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 385.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7902727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).