2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

C21H27N3O2S2 — CID 4229536

IUPAC2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
SMILESCc1nc(NC(=O)CN(C(=O)CSc2ccccc2)C2CCCCC2)sc1C
InChIInChI=1S/C21H27N3O2S2/c1-15-16(2)28-21(22-15)23-19(25)13-24(17-9-5-3-6-10-17)20(26)14-27-18-11-7-4-8-12-18/h4,7-8,11-12,17H,3,5-6,9-10,13-14H2,1-2H3,(H,22,23,25)
InChIKeyBJCMGTZFUWPVQW-UHFFFAOYSA-N
MW417.60 g/mol
LogP4.65
Rot. Bonds7

About 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide

2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide (PubChem CID 4229536) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
PubChem CID4229536
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Name2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
SMILESCc1nc(NC(=O)CN(C(=O)CSc2ccccc2)C2CCCCC2)sc1C
InChIInChI=1S/C21H27N3O2S2/c1-15-16(2)28-21(22-15)23-19(25)13-24(17-9-5-3-6-10-17)20(26)14-27-18-11-7-4-8-12-18/h4,7-8,11-12,17H,3,5-6,9-10,13-14H2,1-2H3,(H,22,23,25)
InChIKeyBJCMGTZFUWPVQW-UHFFFAOYSA-N
XLogP4.65
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]butanamide
CID 4217524
methyl 2-[cyclopentyl-(2-phenylsulfanylacetyl)amino]acetate
CID 80718069
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4068709
N-cyclohexyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 3651293
6-amino-N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]hexanamide
CID 42793787
N-(2-chloroethyl)-N-cyclopentyl-2-phenylsulfanylacetamide
CID 79206780
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254698
N-tert-butyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 5241180
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 51151024
N-cyclopropyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-hexylbenzamide
CID 5200011
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-oxo-4-[(3S)-3-phenylpyrrolidin-1-yl]butanamide
CID 92612678
3-cyclopentyl-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 4130975

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide (CID 4229536) is 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide is Cc1nc(NC(=O)CN(C(=O)CSc2ccccc2)C2CCCCC2)sc1C.
What is the InChIKey of 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is BJCMGTZFUWPVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-15-16(2)28-21(22-15)23-19(25)13-24(17-9-5-3-6-10-17)20(26)14-27-18-11-7-4-8-12-18/h4,7-8,11-12,17H,3,5-6,9-10,13-14H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide?
2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 417.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(2-phenylsulfanylacetyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4229536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).