(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C29H29N3O6S — CID 94850280

IUPAC(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29N3O6S/c1-35-19-8-6-18(7-9-19)32-26(33)14-11-21(27(32)17-5-13-23(37-3)24(15-17)38-4)28(34)31-29-30-22-12-10-20(36-2)16-25(22)39-29/h5-10,12-13,15-16,21,27H,11,14H2,1-4H3,(H,30,31,34)/t21-,27+/m0/s1
InChIKeyOKNLQWLFHVSCHA-KDYSTLNUSA-N
MW547.63 g/mol
LogP5.45
Rot. Bonds8

About (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 94850280) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID94850280
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29N3O6S/c1-35-19-8-6-18(7-9-19)32-26(33)14-11-21(27(32)17-5-13-23(37-3)24(15-17)38-4)28(34)31-29-30-22-12-10-20(36-2)16-25(22)39-29/h5-10,12-13,15-16,21,27H,11,14H2,1-4H3,(H,30,31,34)/t21-,27+/m0/s1
InChIKeyOKNLQWLFHVSCHA-KDYSTLNUSA-N
XLogP5.45
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(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

(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186421
(2R,3R)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 92654016
1,2-bis(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 16551077
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-(4-methylcyclohexyl)-6-oxopiperidine-3-carboxamide
CID 42917796
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 22421992
N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 15998666
(5S,6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-5-(4-methylpiperidine-1-carbonyl)piperidin-2-one
CID 25476275
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 112791279
(2R,3R)-1-(4-methoxyphenyl)-6-oxo-2-phenyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 9398748
(2S,3S)-1-(4-methoxyphenyl)-6-oxo-2-phenyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 9398753
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 94850280) is (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nc4ccc(OC)cc4s3)[C@H]2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is OKNLQWLFHVSCHA-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-35-19-8-6-18(7-9-19)32-26(33)14-11-21(27(32)17-5-13-23(37-3)24(15-17)38-4)28(34)31-29-30-22-12-10-20(36-2)16-25(22)39-29/h5-10,12-13,15-16,21,27H,11,14H2,1-4H3,(H,30,31,34)/t21-,27+/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 94850280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).