N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide

C33H29N3O4S — CID 166822304

IUPACN-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCOCc1cc(NC(=O)c2nsc3ccccc23)c2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2c1ccccc1C
InChIInChI=1S/C33H29N3O4S/c1-20-8-4-5-9-24(20)31-29-26(33(38)36(31)18-21-12-14-23(40-3)15-13-21)16-22(19-39-2)17-27(29)34-32(37)30-25-10-6-7-11-28(25)41-35-30/h4-17,31H,18-19H2,1-3H3,(H,34,37)
InChIKeyZLVUFZLYGPYMDU-UHFFFAOYSA-N
MW563.68 g/mol
LogP6.76
Rot. Bonds8

About N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide

N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 166822304) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID166822304
Molecular FormulaC33H29N3O4S
Molecular Weight563.68 g/mol
Exact Mass563.19
IUPAC NameN-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
SMILESCOCc1cc(NC(=O)c2nsc3ccccc23)c2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2c1ccccc1C
InChIInChI=1S/C33H29N3O4S/c1-20-8-4-5-9-24(20)31-29-26(33(38)36(31)18-21-12-14-23(40-3)15-13-21)16-22(19-39-2)17-27(29)34-32(37)30-25-10-6-7-11-28(25)41-35-30/h4-17,31H,18-19H2,1-3H3,(H,34,37)
InChIKeyZLVUFZLYGPYMDU-UHFFFAOYSA-N
XLogP6.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1-benzothiophene-3-carboxamide
CID 166822153
4,6-dichloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822289
4-amino-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-isoindol-1-one
CID 166822332
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822286
4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-chloro-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 166822287
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091519
3-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 3653878
(1S)-2-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 92714955
N-(1,3-benzothiazol-2-yl)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-5-oxo-2H-pyrrole-4-carboxamide
CID 134112452
N-[7-(2,2-difluoroethylcarbamoyl)-1-hydroxy-3-(2-methylphenyl)-2,3-dihydro-1H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822599
2-chloro-6-[(2,4-dimethoxyphenyl)methyl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
CID 166822874
N-(4-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656888

Frequently Asked Questions

What is the IUPAC name of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide (CID 166822304) is N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide is COCc1cc(NC(=O)c2nsc3ccccc23)c2c(c1)C(=O)N(Cc1ccc(OC)cc1)C2c1ccccc1C.
What is the InChIKey of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is ZLVUFZLYGPYMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-20-8-4-5-9-24(20)31-29-26(33(38)36(31)18-21-12-14-23(40-3)15-13-21)16-22(19-39-2)17-27(29)34-32(37)30-25-10-6-7-11-28(25)41-35-30/h4-17,31H,18-19H2,1-3H3,(H,34,37).
What are the key properties of N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide?
N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(methoxymethyl)-2-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-oxo-3H-isoindol-4-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166822304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).