2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide

C22H29N5O2S — CID 46594038

IUPAC2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)NC3CCC(C)CC3)nnc2C2CC2)c1
InChIInChI=1S/C22H29N5O2S/c1-14-6-10-17(11-7-14)24-20(29)13-30-22-26-25-21(16-8-9-16)27(22)19-5-3-4-18(12-19)23-15(2)28/h3-5,12,14,16-17H,6-11,13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyFHHOFYUBOGJBEB-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.89
Rot. Bonds7

About 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 46594038) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
PubChem CID46594038
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Name2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCC(=O)Nc1cccc(-n2c(SCC(=O)NC3CCC(C)CC3)nnc2C2CC2)c1
InChIInChI=1S/C22H29N5O2S/c1-14-6-10-17(11-7-14)24-20(29)13-30-22-26-25-21(16-8-9-16)27(22)19-5-3-4-18(12-19)23-15(2)28/h3-5,12,14,16-17H,6-11,13H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyFHHOFYUBOGJBEB-UHFFFAOYSA-N
XLogP3.89
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
3-[[2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 30862925
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 46673597
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 33368720
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
N-[3-[3-cyclopropyl-5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33369260
N-[3-[3-cyclopropyl-5-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33373122
N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30862868
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 46594002

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide (CID 46594038) is 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is CC(=O)Nc1cccc(-n2c(SCC(=O)NC3CCC(C)CC3)nnc2C2CC2)c1.
What is the InChIKey of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is FHHOFYUBOGJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-14-6-10-17(11-7-14)24-20(29)13-30-22-26-25-21(16-8-9-16)27(22)19-5-3-4-18(12-19)23-15(2)28/h3-5,12,14,16-17H,6-11,13H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide?
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 427.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 46594038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).