N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H31N5O2S — CID 16502699

IUPACN-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C20H31N5O2S/c1-2-13-25-18(15-9-5-3-6-10-15)23-24-20(25)28-14-17(26)22-19(27)21-16-11-7-4-8-12-16/h2,15-16H,1,3-14H2,(H2,21,22,26,27)
InChIKeyZOFJXJQVDQKPEF-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.76
Rot. Bonds7

About N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16502699) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16502699
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC NameN-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1C1CCCCC1
InChIInChI=1S/C20H31N5O2S/c1-2-13-25-18(15-9-5-3-6-10-15)23-24-20(25)28-14-17(26)22-19(27)21-16-11-7-4-8-12-16/h2,15-16H,1,3-14H2,(H2,21,22,26,27)
InChIKeyZOFJXJQVDQKPEF-UHFFFAOYSA-N
XLogP3.76
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17264614
N-cyclohexyl-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2603096
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2603013
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 2997597
N-(cyclohexylcarbamoyl)-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112782120
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17419411
2-[(5-amino-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
CID 86924656
N-cyclohexyl-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6466121
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813773
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 16502791
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424891

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16502699) is N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1C1CCCCC1.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZOFJXJQVDQKPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-2-13-25-18(15-9-5-3-6-10-15)23-24-20(25)28-14-17(26)22-19(27)21-16-11-7-4-8-12-16/h2,15-16H,1,3-14H2,(H2,21,22,26,27).
What are the key properties of N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 405.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16502699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).