(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

C24H19N3O2S — CID 51717857

IUPAC(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H19N3O2S/c1-27-21(15-9-3-2-4-10-15)20(16-11-5-6-12-17(16)23(27)29)22(28)26-24-25-18-13-7-8-14-19(18)30-24/h2-14,20-21H,1H3,(H,25,26,28)/t20-,21-/m0/s1
InChIKeyMEXCUENPHMSICU-SFTDATJTSA-N
MW413.50 g/mol
LogP4.85
Rot. Bonds3

About (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51717857) has the molecular formula C24H19N3O2S and a molecular weight of 413.50 g/mol. Its IUPAC name is (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID51717857
Molecular FormulaC24H19N3O2S
Molecular Weight413.50 g/mol
Exact Mass413.12
IUPAC Name(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H]1c1ccccc1
InChIInChI=1S/C24H19N3O2S/c1-27-21(15-9-3-2-4-10-15)20(16-11-5-6-12-17(16)23(27)29)22(28)26-24-25-18-13-7-8-14-19(18)30-24/h2-14,20-21H,1H3,(H,25,26,28)/t20-,21-/m0/s1
InChIKeyMEXCUENPHMSICU-SFTDATJTSA-N
XLogP4.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4146150
(3S,4R)-2-methyl-1-oxo-3-phenyl-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51718468
N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46504535
(3R,4R)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51719432
ethyl 2-[2-[[(3R,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51720829
N-(1H-indol-6-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45495768
(3R,4R)-N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51717182
N-(4-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 45491079
methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
(3R,4S)-2-methyl-1-oxo-3-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 51719048
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide (CID 51717857) is (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MEXCUENPHMSICU-SFTDATJTSA-N. The full InChI is InChI=1S/C24H19N3O2S/c1-27-21(15-9-3-2-4-10-15)20(16-11-5-6-12-17(16)23(27)29)22(28)26-24-25-18-13-7-8-14-19(18)30-24/h2-14,20-21H,1H3,(H,25,26,28)/t20-,21-/m0/s1.
What are the key properties of (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51717857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).