N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H25N5O3S — CID 171706424

IUPACN-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccc4nc(N)sc4c2)CC3)ccc1C
InChIInChI=1S/C27H25N5O3S/c1-15-3-7-21(13-23(15)29-16(2)33)30-25(34)18-5-4-17-9-10-32(14-20(17)11-18)26(35)19-6-8-22-24(12-19)36-27(28)31-22/h3-8,11-13H,9-10,14H2,1-2H3,(H2,28,31)(H,29,33)(H,30,34)
InChIKeyAGIQZHDXMPKCKH-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.60
Rot. Bonds4

About N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706424) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706424
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccc4nc(N)sc4c2)CC3)ccc1C
InChIInChI=1S/C27H25N5O3S/c1-15-3-7-21(13-23(15)29-16(2)33)30-25(34)18-5-4-17-9-10-32(14-20(17)11-18)26(35)19-6-8-22-24(12-19)36-27(28)31-22/h3-8,11-13H,9-10,14H2,1-2H3,(H2,28,31)(H,29,33)(H,30,34)
InChIKeyAGIQZHDXMPKCKH-UHFFFAOYSA-N
XLogP4.60
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide with MolForge

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Related Compounds

2-amino-N-(3,4-dimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 60636051
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
N-(2-amino-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 19894896
2-amino-N-(3,4-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60635776
(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
N-(2-amino-1,3-benzothiazol-6-yl)-3-methylbenzamide
CID 50882009
N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706444
2-amino-N-(4-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 60636089
2-amino-N-(3,4-dimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 141297595
N-(2-amino-1,3-benzothiazol-6-yl)-4-tert-butylbenzamide
CID 50882062
2-amino-N-(3-bromo-5-methylphenyl)-1,3-benzothiazole-6-carboxamide
CID 107583466
2-amino-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-benzothiazole-6-carboxamide
CID 110451736

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706424) is N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is CC(=O)Nc1cc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccc4nc(N)sc4c2)CC3)ccc1C.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is AGIQZHDXMPKCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-15-3-7-21(13-23(15)29-16(2)33)30-25(34)18-5-4-17-9-10-32(14-20(17)11-18)26(35)19-6-8-22-24(12-19)36-27(28)31-22/h3-8,11-13H,9-10,14H2,1-2H3,(H2,28,31)(H,29,33)(H,30,34).
What are the key properties of N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).