(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide

C18H23ClN2O4S — CID 9437422

IUPAC(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
SMILESC[C@@]1(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O4S/c1-18(8-10-26(24,25)12-18)20-16(22)14-3-2-9-21(11-14)17(23)13-4-6-15(19)7-5-13/h4-7,14H,2-3,8-12H2,1H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyIQHITZKGQHEQBQ-KBXCAEBGSA-N
MW398.91 g/mol
LogP1.89
Rot. Bonds3

About (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide

(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide (PubChem CID 9437422) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
PubChem CID9437422
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide
SMILESC[C@@]1(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O4S/c1-18(8-10-26(24,25)12-18)20-16(22)14-3-2-9-21(11-14)17(23)13-4-6-15(19)7-5-13/h4-7,14H,2-3,8-12H2,1H3,(H,20,22)/t14-,18+/m0/s1
InChIKeyIQHITZKGQHEQBQ-KBXCAEBGSA-N
XLogP1.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide with MolForge

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119565789
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 42903273
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
(3S)-1-(4-chlorobenzoyl)-N-ethoxypiperidine-3-carboxamide
CID 94171693
(3R)-N-(5-chloro-2-pyridinyl)-1-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 100858130
1-(4-chlorobenzoyl)-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 4876797
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
N-[(2R)-2-acetamidocyclohexyl]-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 46170994
1-(4-chlorobenzoyl)-N-[2-[(4-chlorobenzoyl)amino]phenyl]piperidine-3-carboxamide
CID 46439094
1-(4-chlorobenzoyl)-N-(4-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 134062571
1-(4-chlorobenzoyl)-N-(1-hydroxypropan-2-yl)piperidine-3-carboxamide
CID 78856900
N-(2-amino-2-methylpropyl)-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 119627004

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide (CID 9437422) is (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide is C[C@@]1(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
The InChIKey is IQHITZKGQHEQBQ-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-18(8-10-26(24,25)12-18)20-16(22)14-3-2-9-21(11-14)17(23)13-4-6-15(19)7-5-13/h4-7,14H,2-3,8-12H2,1H3,(H,20,22)/t14-,18+/m0/s1.
What are the key properties of (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide?
(3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide has a molecular weight of 398.91 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorobenzoyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 9437422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).