N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C22H22ClN5O2S — CID 25481005

IUPACN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H22ClN5O2S/c1-27(22(14-8-7-13-19(22)29)17-11-5-6-12-18(17)23)20(30)15-31-21-24-25-26-28(21)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3/t22-/m1/s1
InChIKeyBTFMSKYEVBWNHM-JOCHJYFZSA-N
MW455.97 g/mol
LogP3.90
Rot. Bonds6

About N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 25481005) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID25481005
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC NameN-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCN(C(=O)CSc1nnnn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H22ClN5O2S/c1-27(22(14-8-7-13-19(22)29)17-11-5-6-12-18(17)23)20(30)15-31-21-24-25-26-28(21)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3/t22-/m1/s1
InChIKeyBTFMSKYEVBWNHM-JOCHJYFZSA-N
XLogP3.90
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 17402160
2-(1-phenyltetrazol-5-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1449901
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55670412
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-methylacetamide
CID 55583850
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
dihydroxyphosphanyloxymethyl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 166087043
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methylacetamide
CID 78820921
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
N-(1-cyanocycloheptyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 55539110
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 43012864
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-methylacetamide
CID 55670623

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 25481005) is N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is CN(C(=O)CSc1nnnn1-c1ccccc1)[C@@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is BTFMSKYEVBWNHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-27(22(14-8-7-13-19(22)29)17-11-5-6-12-18(17)23)20(30)15-31-21-24-25-26-28(21)16-9-3-2-4-10-16/h2-6,9-12H,7-8,13-15H2,1H3/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 455.97 g/mol, XLogP of 3.90, 6 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-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 25481005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).