(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C24H31N3O3S — CID 25440568

IUPAC(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@@H](C(=O)Nc2nc3c(s2)CCCC3)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-4-15-27-21(28)14-13-18(22(27)16-9-11-17(30-2)12-10-16)23(29)26-24-25-19-7-5-6-8-20(19)31-24/h9-12,18,22H,3-8,13-15H2,1-2H3,(H,25,26,29)/t18-,22-/m1/s1
InChIKeyJYPQBPJZLVTEED-XMSQKQJNSA-N
MW441.60 g/mol
LogP4.75
Rot. Bonds7

About (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 25440568) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID25440568
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@@H](C(=O)Nc2nc3c(s2)CCCC3)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C24H31N3O3S/c1-3-4-15-27-21(28)14-13-18(22(27)16-9-11-17(30-2)12-10-16)23(29)26-24-25-19-7-5-6-8-20(19)31-24/h9-12,18,22H,3-8,13-15H2,1-2H3,(H,25,26,29)/t18-,22-/m1/s1
InChIKeyJYPQBPJZLVTEED-XMSQKQJNSA-N
XLogP4.75
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylphenyl)-1-butyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42886695
(2S,3S)-1-butyl-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 41183129
1-butyl-2-(4-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 18164671
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-[(1S)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
CID 40712321
1-butyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24645150
1-butyl-N-(4-ethylphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18224722
(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
1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086
(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,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (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) is (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc3c(s2)CCCC3)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is JYPQBPJZLVTEED-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-3-4-15-27-21(28)14-13-18(22(27)16-9-11-17(30-2)12-10-16)23(29)26-24-25-19-7-5-6-8-20(19)31-24/h9-12,18,22H,3-8,13-15H2,1-2H3,(H,25,26,29)/t18-,22-/m1/s1.
What are the key properties of (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-2-(4-methoxyphenyl)-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 25440568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).