N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H25ClN4O2S2 — CID 41320052

IUPACN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(Cc2cccs2)n1C)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H25ClN4O2S2/c1-27-20(14-16-8-7-13-31-16)25-26-22(27)32-15-21(30)28(2)23(12-6-5-11-19(23)29)17-9-3-4-10-18(17)24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3/t23-/m1/s1
InChIKeyYWRUKPDRIWEDJZ-HSZRJFAPSA-N
MW489.07 g/mol
LogP4.71
Rot. Bonds7

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

N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41320052) has the molecular formula C23H25ClN4O2S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41320052
Molecular FormulaC23H25ClN4O2S2
Molecular Weight489.07 g/mol
Exact Mass488.11
IUPAC NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(Cc2cccs2)n1C)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C23H25ClN4O2S2/c1-27-20(14-16-8-7-13-31-16)25-26-22(27)32-15-21(30)28(2)23(12-6-5-11-19(23)29)17-9-3-4-10-18(17)24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3/t23-/m1/s1
InChIKeyYWRUKPDRIWEDJZ-HSZRJFAPSA-N
XLogP4.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40967634
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 17402160
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 55584245
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 55584012
1-(5-chlorothiophen-2-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742843
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17392804
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 78821648
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
CID 55377267
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
1-(4-ethylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742456
(2R)-N-[(2-chlorophenyl)methyl]-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8942115

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41320052) is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C(=O)CSc1nnc(Cc2cccs2)n1C)[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YWRUKPDRIWEDJZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25ClN4O2S2/c1-27-20(14-16-8-7-13-31-16)25-26-22(27)32-15-21(30)28(2)23(12-6-5-11-19(23)29)17-9-3-4-10-18(17)24/h3-4,7-10,13H,5-6,11-12,14-15H2,1-2H3/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.07 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41320052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).