2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C25H19FN4O3S — CID 171706442

IUPAC2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccc4scnc4c2)CC3)ccc1F
InChIInChI=1S/C25H19FN4O3S/c26-20-5-4-18(11-19(20)23(27)31)29-24(32)15-2-1-14-7-8-30(12-17(14)9-15)25(33)16-3-6-22-21(10-16)28-13-34-22/h1-6,9-11,13H,7-8,12H2,(H2,27,31)(H,29,32)
InChIKeyMGHAZVMAGHXZAR-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.99
Rot. Bonds4

About 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706442) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706442
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccc4scnc4c2)CC3)ccc1F
InChIInChI=1S/C25H19FN4O3S/c26-20-5-4-18(11-19(20)23(27)31)29-24(32)15-2-1-14-7-8-30(12-17(14)9-15)25(33)16-3-6-22-21(10-16)28-13-34-22/h1-6,9-11,13H,7-8,12H2,(H2,27,31)(H,29,32)
InChIKeyMGHAZVMAGHXZAR-UHFFFAOYSA-N
XLogP3.99
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-5-yl)-1,3-benzothiazole-5-carboxamide
CID 131934820
N-(3-carbamoyl-4-fluorophenyl)-7-chloro-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75434933
N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706395
2-bromo-N-(3-carbamoyl-4-fluorophenyl)pyridine-4-carboxamide
CID 103754415
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424
N-(1,3-benzothiazol-6-yl)-3-bromo-4-fluorobenzamide
CID 103706835
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
CID 118306847
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943374
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
1,3-benzothiazol-5-yl-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 176799678
2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706403

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706442) is 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is NC(=O)c1cc(NC(=O)c2ccc3c(c2)CN(C(=O)c2ccc4scnc4c2)CC3)ccc1F.
What is the InChIKey of 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is MGHAZVMAGHXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c26-20-5-4-18(11-19(20)23(27)31)29-24(32)15-2-1-14-7-8-30(12-17(14)9-15)25(33)16-3-6-22-21(10-16)28-13-34-22/h1-6,9-11,13H,7-8,12H2,(H2,27,31)(H,29,32).
What are the key properties of 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 474.52 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).