N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

C23H19N3O2S — CID 90285051

IUPACN-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1ccc(-c2c(=O)[nH]cc3ccccc23)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C23H19N3O2S/c27-21-20(17-6-2-1-5-15(17)13-24-21)14-9-11-16(12-10-14)25-22(28)23-26-18-7-3-4-8-19(18)29-23/h1-2,5-6,9-13H,3-4,7-8H2,(H,24,27)(H,25,28)
InChIKeyRFWVRINDQADOHT-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.78
Rot. Bonds3

About N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (PubChem CID 90285051) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
PubChem CID90285051
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1ccc(-c2c(=O)[nH]cc3ccccc23)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C23H19N3O2S/c27-21-20(17-6-2-1-5-15(17)13-24-21)14-9-11-16(12-10-14)25-22(28)23-26-18-7-3-4-8-19(18)29-23/h1-2,5-6,9-13H,3-4,7-8H2,(H,24,27)(H,25,28)
InChIKeyRFWVRINDQADOHT-UHFFFAOYSA-N
XLogP4.78
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718
2-(4-phenylphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3920428
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 5140427
2-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-4-carboxamide
CID 103763527
4-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-pyridine-3-carboxamide
CID 103384975
5-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104640589
6-(cyclohexylmethyl)-N-pyridin-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 155872133
N-[1-(1-cyclopropylethyl)-4-methylpyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
CID 46985384
2-naphthalen-1-yl-N-[2-oxo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)ethyl]acetamide
CID 16606453
5-(ethylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104640590
1-benzyl-6-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridazine-3-carboxamide
CID 2482039
N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenyl]pyrazine-2-carboxamide
CID 110667176

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide (CID 90285051) is N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is O=C(Nc1ccc(-c2c(=O)[nH]cc3ccccc23)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
The InChIKey is RFWVRINDQADOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c27-21-20(17-6-2-1-5-15(17)13-24-21)14-9-11-16(12-10-14)25-22(28)23-26-18-7-3-4-8-19(18)29-23/h1-2,5-6,9-13H,3-4,7-8H2,(H,24,27)(H,25,28).
What are the key properties of N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide?
N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-oxo-2H-isoquinolin-4-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 90285051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).