N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide

C20H29NO3S2 — CID 84602964

IUPACN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO3S2/c1-16-7-5-6-8-17(16)13-25-14-20(22)21(18-9-3-2-4-10-18)19-11-12-26(23,24)15-19/h5-8,18-19H,2-4,9-15H2,1H3
InChIKeyJEIBRERBJVSWHR-UHFFFAOYSA-N
MW395.59 g/mol
LogP3.58
Rot. Bonds6

About N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide

N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide (PubChem CID 84602964) has the molecular formula C20H29NO3S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
PubChem CID84602964
Molecular FormulaC20H29NO3S2
Molecular Weight395.59 g/mol
Exact Mass395.16
IUPAC NameN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCc1ccccc1CSCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO3S2/c1-16-7-5-6-8-17(16)13-25-14-20(22)21(18-9-3-2-4-10-18)19-11-12-26(23,24)15-19/h5-8,18-19H,2-4,9-15H2,1H3
InChIKeyJEIBRERBJVSWHR-UHFFFAOYSA-N
XLogP3.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-pyridin-2-ylsulfanylacetamide
CID 7376539
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 9029659
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7602054
2-(2-benzylanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42919595
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 41153713
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
2-[benzhydryl(methyl)amino]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42913620
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98786584
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8902315

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide (CID 84602964) is N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide is Cc1ccccc1CSCC(=O)N(C1CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is JEIBRERBJVSWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3S2/c1-16-7-5-6-8-17(16)13-25-14-20(22)21(18-9-3-2-4-10-18)19-11-12-26(23,24)15-19/h5-8,18-19H,2-4,9-15H2,1H3.
What are the key properties of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 395.59 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 84602964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).