N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide

C21H32N2O3S2 — CID 86953436

IUPACN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(C2CCCN2CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C21H32N2O3S2/c1-16-9-10-20(27-16)19-8-5-12-22(19)14-21(24)23(17-6-3-2-4-7-17)18-11-13-28(25,26)15-18/h9-10,17-19H,2-8,11-15H2,1H3
InChIKeyIPEPWFSNIZYLCG-UHFFFAOYSA-N
MW424.63 g/mol
LogP3.54
Rot. Bonds5

About N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide

N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide (PubChem CID 86953436) has the molecular formula C21H32N2O3S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
PubChem CID86953436
Molecular FormulaC21H32N2O3S2
Molecular Weight424.63 g/mol
Exact Mass424.19
IUPAC NameN-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(C2CCCN2CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C21H32N2O3S2/c1-16-9-10-20(27-16)19-8-5-12-22(19)14-21(24)23(17-6-3-2-4-7-17)18-11-13-28(25,26)15-18/h9-10,17-19H,2-8,11-15H2,1H3
InChIKeyIPEPWFSNIZYLCG-UHFFFAOYSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-benzylpyrrolidin-1-yl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 32663956
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 124835540
2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 98786584
2-(4-acetylpiperazin-1-yl)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55353747
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 119919657
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55391647
2-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55387385
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 9029659
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(triazol-1-yl)acetamide
CID 164640200
2-N,5-N-dicyclopropyl-2-N,5-N-bis(1,1-dioxothiolan-3-yl)thiophene-2,5-dicarboxamide
CID 166208442
N-cyclopentyl-2-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 31320614
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide (CID 86953436) is N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide is Cc1ccc(C2CCCN2CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is IPEPWFSNIZYLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S2/c1-16-9-10-20(27-16)19-8-5-12-22(19)14-21(24)23(17-6-3-2-4-7-17)18-11-13-28(25,26)15-18/h9-10,17-19H,2-8,11-15H2,1H3.
What are the key properties of N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide?
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 424.63 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 86953436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).