4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide

C21H28N4O2S — CID 7492618

IUPAC4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
SMILESCc1nc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n(C2CCCC2)c1C
InChIInChI=1S/C21H28N4O2S/c1-14-15(2)25(18-7-5-6-8-18)21(22-14)28-13-19(26)23-17-11-9-16(10-12-17)20(27)24(3)4/h9-12,18H,5-8,13H2,1-4H3,(H,23,26)
InChIKeyPOQBBCCLSGEYOQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.05
Rot. Bonds6

About 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide

4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide (PubChem CID 7492618) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
PubChem CID7492618
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide
SMILESCc1nc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n(C2CCCC2)c1C
InChIInChI=1S/C21H28N4O2S/c1-14-15(2)25(18-7-5-6-8-18)21(22-14)28-13-19(26)23-17-11-9-16(10-12-17)20(27)24(3)4/h9-12,18H,5-8,13H2,1-4H3,(H,23,26)
InChIKeyPOQBBCCLSGEYOQ-UHFFFAOYSA-N
XLogP4.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 60545973
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9291207
butyl 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7492327
N-(1,3-benzodioxol-5-yl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetamide
CID 7492194
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 7817741
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 7492141
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 40657001
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 17458015
2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 17495105
methyl 4-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]benzoate
CID 7492126
1-(1,3-benzodioxol-5-yl)-2-(1-cyclohexyl-4,5-dimethylimidazol-2-yl)sulfanylethanone
CID 17444026

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide (CID 7492618) is 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide is Cc1nc(SCC(=O)Nc2ccc(C(=O)N(C)C)cc2)n(C2CCCC2)c1C.
What is the InChIKey of 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
The InChIKey is POQBBCCLSGEYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-14-15(2)25(18-7-5-6-8-18)21(22-14)28-13-19(26)23-17-11-9-16(10-12-17)20(27)24(3)4/h9-12,18H,5-8,13H2,1-4H3,(H,23,26).
What are the key properties of 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide?
4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide has a molecular weight of 400.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylacetyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 7492618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).