(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide

C30H31N3O7S — CID 98186421

IUPAC(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3nc4ccc(OC)cc4s3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C30H31N3O7S/c1-36-19-8-6-17(7-9-19)27-21(29(35)32-30-31-22-12-10-20(37-2)16-25(22)41-30)11-13-26(34)33(27)18-14-23(38-3)28(40-5)24(15-18)39-4/h6-10,12,14-16,21,27H,11,13H2,1-5H3,(H,31,32,35)/t21-,27+/m1/s1
InChIKeyNKWMVTJECAZSIO-ZBLYBZFDSA-N
MW577.66 g/mol
LogP5.46
Rot. Bonds9

About (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide

(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide (PubChem CID 98186421) has the molecular formula C30H31N3O7S and a molecular weight of 577.66 g/mol. Its IUPAC name is (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
PubChem CID98186421
Molecular FormulaC30H31N3O7S
Molecular Weight577.66 g/mol
Exact Mass577.19
IUPAC Name(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc([C@H]2[C@H](C(=O)Nc3nc4ccc(OC)cc4s3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C30H31N3O7S/c1-36-19-8-6-17(7-9-19)27-21(29(35)32-30-31-22-12-10-20(37-2)16-25(22)41-30)11-13-26(34)33(27)18-14-23(38-3)28(40-5)24(15-18)39-4/h6-10,12,14-16,21,27H,11,13H2,1-5H3,(H,31,32,35)/t21-,27+/m1/s1
InChIKeyNKWMVTJECAZSIO-ZBLYBZFDSA-N
XLogP5.46
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 94850280
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46506178
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46578340
(2S,3R)-2-(4-methoxyphenyl)-N-(3-methylbutyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 92653117
(2S,3S)-2-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186464
1,2-bis(4-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 16551077
N-(1,3-benzothiazol-2-yl)-1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 15998666
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
(2S,3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 98186492
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-6-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 22423060
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 112791279
trans-(1S,2S)-2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6974913

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of (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) is (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide is COc1ccc([C@H]2[C@H](C(=O)Nc3nc4ccc(OC)cc4s3)CCC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
The InChIKey is NKWMVTJECAZSIO-ZBLYBZFDSA-N. The full InChI is InChI=1S/C30H31N3O7S/c1-36-19-8-6-17(7-9-19)27-21(29(35)32-30-31-22-12-10-20(37-2)16-25(22)41-30)11-13-26(34)33(27)18-14-23(38-3)28(40-5)24(15-18)39-4/h6-10,12,14-16,21,27H,11,13H2,1-5H3,(H,31,32,35)/t21-,27+/m1/s1.
What are the key properties of (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide?
(2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-6-oxo-1-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 98186421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).