N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H27ClN4OS2 — CID 52546860

IUPACN-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccccc1Cl
InChIInChI=1S/C23H27ClN4OS2/c24-20-11-5-4-7-17(20)16-25-22(29)12-14-31-23-27-26-21(15-19-10-6-13-30-19)28(23)18-8-2-1-3-9-18/h4-7,10-11,13,18H,1-3,8-9,12,14-16H2,(H,25,29)
InChIKeyGPSVOSKNXQCFPB-UHFFFAOYSA-N
MW475.08 g/mol
LogP5.89
Rot. Bonds9

About N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 52546860) has the molecular formula C23H27ClN4OS2 and a molecular weight of 475.08 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID52546860
Molecular FormulaC23H27ClN4OS2
Molecular Weight475.08 g/mol
Exact Mass474.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccccc1Cl
InChIInChI=1S/C23H27ClN4OS2/c24-20-11-5-4-7-17(20)16-25-22(29)12-14-31-23-27-26-21(15-19-10-6-13-30-19)28(23)18-8-2-1-3-9-18/h4-7,10-11,13,18H,1-3,8-9,12,14-16H2,(H,25,29)
InChIKeyGPSVOSKNXQCFPB-UHFFFAOYSA-N
XLogP5.89
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.08
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4789835
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40684509
N-carbamoyl-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2623444
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 2623440
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2098990
1-(azepan-1-yl)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2432937
N-[(2-chlorophenyl)methyl]-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7042759
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2623436
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46822647
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 33479991
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8645026

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 52546860) is N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is O=C(CCSc1nnc(Cc2cccs2)n1C1CCCCC1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is GPSVOSKNXQCFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4OS2/c24-20-11-5-4-7-17(20)16-25-22(29)12-14-31-23-27-26-21(15-19-10-6-13-30-19)28(23)18-8-2-1-3-9-18/h4-7,10-11,13,18H,1-3,8-9,12,14-16H2,(H,25,29).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 475.08 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 52546860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).