(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C26H32N2O3S — CID 41183129

IUPAC(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)N[C@@H]2CCSc3ccccc32)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-4-16-28-24(29)14-13-21(25(28)18-9-11-19(31-2)12-10-18)26(30)27-22-15-17-32-23-8-6-5-7-20(22)23/h5-12,21-22,25H,3-4,13-17H2,1-2H3,(H,27,30)/t21-,22+,25+/m0/s1
InChIKeyJQRIEIGPRHQBJI-SGIRGMQISA-N
MW452.62 g/mol
LogP5.13
Rot. Bonds7

About (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 41183129) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID41183129
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)N[C@@H]2CCSc3ccccc32)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-4-16-28-24(29)14-13-21(25(28)18-9-11-19(31-2)12-10-18)26(30)27-22-15-17-32-23-8-6-5-7-20(22)23/h5-12,21-22,25H,3-4,13-17H2,1-2H3,(H,27,30)/t21-,22+,25+/m0/s1
InChIKeyJQRIEIGPRHQBJI-SGIRGMQISA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 25440568
N-(4-acetylphenyl)-1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42886695
(2S,3R)-1-butyl-2-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 9255593
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 40712321
(2R,3R)-1-butyl-N-cyclopropyl-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41045510
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[2-(4-prop-2-ynoxyphenyl)ethyl]piperidine-3-carboxamide
CID 52503577
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(5S,6S)-1-butyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-(4-methoxyphenyl)piperidin-2-one
CID 51931364
1-butyl-N-(3,5-dimethoxyphenyl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24641087
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 41183129) is (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CC[C@H](C(=O)N[C@@H]2CCSc3ccccc32)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is JQRIEIGPRHQBJI-SGIRGMQISA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-4-16-28-24(29)14-13-21(25(28)18-9-11-19(31-2)12-10-18)26(30)27-22-15-17-32-23-8-6-5-7-20(22)23/h5-12,21-22,25H,3-4,13-17H2,1-2H3,(H,27,30)/t21-,22+,25+/m0/s1.
What are the key properties of (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 41183129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).