(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

C18H19ClN2O2S — CID 42516476

IUPAC(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1sc2ccccc2c1Cl)[C@H]1CCC(=O)N(C2CC2)C1
InChIInChI=1S/C18H19ClN2O2S/c19-17-13-3-1-2-4-14(13)24-15(17)9-20-18(23)11-5-8-16(22)21(10-11)12-6-7-12/h1-4,11-12H,5-10H2,(H,20,23)/t11-/m0/s1
InChIKeyUTRIUZVDVBMNKI-NSHDSACASA-N
MW362.88 g/mol
LogP3.57
Rot. Bonds4

About (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide

(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide (PubChem CID 42516476) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
PubChem CID42516476
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
SMILESO=C(NCc1sc2ccccc2c1Cl)[C@H]1CCC(=O)N(C2CC2)C1
InChIInChI=1S/C18H19ClN2O2S/c19-17-13-3-1-2-4-14(13)24-15(17)9-20-18(23)11-5-8-16(22)21(10-11)12-6-7-12/h1-4,11-12H,5-10H2,(H,20,23)/t11-/m0/s1
InChIKeyUTRIUZVDVBMNKI-NSHDSACASA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 70709391
N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide
CID 45243115
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 131908230
(3S)-1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26326584
1-cyclopropyl-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24816632
1-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 45195394
1-cyclopentyl-N-[(1-methylbenzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 45171809
(3R)-1-cyclopropyl-N-(2,2-diphenylpropyl)-6-oxopiperidine-3-carboxamide
CID 97145622
(3R)-1-cyclopentyl-6-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide
CID 42595190
3-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropylimidazolidine-2,4-dione
CID 87022751
(3S)-1-cycloheptyl-N-[(3-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 25480878
(3R)-1-cycloheptyl-6-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-3-carboxamide
CID 136696816

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide (CID 42516476) is (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide is O=C(NCc1sc2ccccc2c1Cl)[C@H]1CCC(=O)N(C2CC2)C1.
What is the InChIKey of (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
The InChIKey is UTRIUZVDVBMNKI-NSHDSACASA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-17-13-3-1-2-4-14(13)24-15(17)9-20-18(23)11-5-8-16(22)21(10-11)12-6-7-12/h1-4,11-12H,5-10H2,(H,20,23)/t11-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide?
(3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide has a molecular weight of 362.88 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-cyclopropyl-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 42516476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).