(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C21H25N5OS — CID 7168972

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C21H25N5OS/c1-3-14-26-18(17-10-6-4-7-11-17)24-25-20(26)28-16(2)19(27)23-21(15-22)12-8-5-9-13-21/h3-4,6-7,10-11,16H,1,5,8-9,12-14H2,2H3,(H,23,27)/t16-/m0/s1
InChIKeyHYQAKBZZRHNNIE-INIZCTEOSA-N
MW395.53 g/mol
LogP3.95
Rot. Bonds7

About (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7168972) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7168972
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C21H25N5OS/c1-3-14-26-18(17-10-6-4-7-11-17)24-25-20(26)28-16(2)19(27)23-21(15-22)12-8-5-9-13-21/h3-4,6-7,10-11,16H,1,5,8-9,12-14H2,2H3,(H,23,27)/t16-/m0/s1
InChIKeyHYQAKBZZRHNNIE-INIZCTEOSA-N
XLogP3.95
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
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(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
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(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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4-[[(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
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4-[[(2S)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]amino]benzamide
CID 7168911
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7168972) is (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HYQAKBZZRHNNIE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-3-14-26-18(17-10-6-4-7-11-17)24-25-20(26)28-16(2)19(27)23-21(15-22)12-8-5-9-13-21/h3-4,6-7,10-11,16H,1,5,8-9,12-14H2,2H3,(H,23,27)/t16-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7168972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).