2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

C23H32N4OS — CID 9291207

IUPAC2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n(C2CCCCC2)c1C
InChIInChI=1S/C23H32N4OS/c1-17-18(2)27(21-8-4-3-5-9-21)23(24-17)29-16-22(28)25-19-10-12-20(13-11-19)26-14-6-7-15-26/h10-13,21H,3-9,14-16H2,1-2H3,(H,25,28)
InChIKeyFITQPFZGMYKCBY-UHFFFAOYSA-N
MW412.60 g/mol
LogP5.34
Rot. Bonds6

About 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 9291207) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID9291207
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n(C2CCCCC2)c1C
InChIInChI=1S/C23H32N4OS/c1-17-18(2)27(21-8-4-3-5-9-21)23(24-17)29-16-22(28)25-19-10-12-20(13-11-19)26-14-6-7-15-26/h10-13,21H,3-9,14-16H2,1-2H3,(H,25,28)
InChIKeyFITQPFZGMYKCBY-UHFFFAOYSA-N
XLogP5.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 60545973
4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
CID 7492618
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 16586256
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27328561
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7492327
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7492141
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 16586007
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3574156
2-(4-methoxyphenyl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7579194
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 40657001
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 3911128

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 9291207) is 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is Cc1nc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n(C2CCCCC2)c1C.
What is the InChIKey of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is FITQPFZGMYKCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-17-18(2)27(21-8-4-3-5-9-21)23(24-17)29-16-22(28)25-19-10-12-20(13-11-19)26-14-6-7-15-26/h10-13,21H,3-9,14-16H2,1-2H3,(H,25,28).
What are the key properties of 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 412.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 9291207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).