N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H23N3O4S — CID 4146150

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H23N3O4S/c1-29-23(15-8-10-16(32-2)11-9-15)22(18-6-4-5-7-19(18)25(29)31)24(30)28-26-27-20-13-12-17(33-3)14-21(20)34-26/h4-14,22-23H,1-3H3,(H,27,28,30)
InChIKeyHQYPNILTZPVLEW-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.86
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4146150) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID4146150
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C26H23N3O4S/c1-29-23(15-8-10-16(32-2)11-9-15)22(18-6-4-5-7-19(18)25(29)31)24(30)28-26-27-20-13-12-17(33-3)14-21(20)34-26/h4-14,22-23H,1-3H3,(H,27,28,30)
InChIKeyHQYPNILTZPVLEW-UHFFFAOYSA-N
XLogP4.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 51717857
(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
(3S,4S)-N-(3-acetamidophenyl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51971115
(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
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4677298
(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51974254
(3R,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51396838
ethyl 2-[2-[[(3S,4S)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 51972381
N-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46504535
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 4575767
(3R,4R)-3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 97264257

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 4146150) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3nc4ccc(OC)cc4s3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is HQYPNILTZPVLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-29-23(15-8-10-16(32-2)11-9-15)22(18-6-4-5-7-19(18)25(29)31)24(30)28-26-27-20-13-12-17(33-3)14-21(20)34-26/h4-14,22-23H,1-3H3,(H,27,28,30).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4146150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).