(3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide

C17H25N3O2S — CID 95175650

IUPAC(3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCC(N2C[C@H](C(=O)N[C@]3(C#N)CCSC3)CC2=O)CC1
InChIInChI=1S/C17H25N3O2S/c1-12-2-4-14(5-3-12)20-9-13(8-15(20)21)16(22)19-17(10-18)6-7-23-11-17/h12-14H,2-9,11H2,1H3,(H,19,22)/t12?,13-,14?,17+/m1/s1
InChIKeyDNOYWIANHHCCCL-GMUWMPNVSA-N
MW335.47 g/mol
LogP1.93
Rot. Bonds3

About (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 95175650) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID95175650
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCC(N2C[C@H](C(=O)N[C@]3(C#N)CCSC3)CC2=O)CC1
InChIInChI=1S/C17H25N3O2S/c1-12-2-4-14(5-3-12)20-9-13(8-15(20)21)16(22)19-17(10-18)6-7-23-11-17/h12-14H,2-9,11H2,1H3,(H,19,22)/t12?,13-,14?,17+/m1/s1
InChIKeyDNOYWIANHHCCCL-GMUWMPNVSA-N
XLogP1.93
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-3-[[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]amino]thiolane-3-carboxylic acid
CID 125147937
1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 60717522
1-[1-(1-cyano-3-methylcyclobutanecarbonyl)azetidin-3-yl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 167858307
N-(3-amino-2-methylpropyl)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119997130
4-[[1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoic acid
CID 119170704
N-[2-(ethylamino)ethyl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119504992
N-[2-(aminomethyl)cyclopentyl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119600923
(4S)-4-(azocane-1-carbonyl)-1-(4-methylcyclohexyl)pyrrolidin-2-one
CID 99805761
1-cyclopentyl-N-[1-(hydroxymethyl)cyclopropyl]-5-oxopyrrolidine-3-carboxamide
CID 115772388
1-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81164306
3-[[1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 119219560
4-methyl-4-[[1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119203994

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide (CID 95175650) is (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide is CC1CCC(N2C[C@H](C(=O)N[C@]3(C#N)CCSC3)CC2=O)CC1.
What is the InChIKey of (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DNOYWIANHHCCCL-GMUWMPNVSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12-2-4-14(5-3-12)20-9-13(8-15(20)21)16(22)19-17(10-18)6-7-23-11-17/h12-14H,2-9,11H2,1H3,(H,19,22)/t12?,13-,14?,17+/m1/s1.
What are the key properties of (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-3-cyanothiolan-3-yl]-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 95175650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).