2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H19N3O2S — CID 3974956

IUPAC2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)s1
InChIInChI=1S/C21H19N3O2S/c1-14-12-22-21(27-14)23-19(25)18-11-16-9-5-6-10-17(16)13-24(18)20(26)15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3,(H,22,23,25)
InChIKeyXISFFPVWGRTPJK-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.66
Rot. Bonds3

About 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 3974956) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID3974956
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1cnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)s1
InChIInChI=1S/C21H19N3O2S/c1-14-12-22-21(27-14)23-19(25)18-11-16-9-5-6-10-17(16)13-24(18)20(26)15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3,(H,22,23,25)
InChIKeyXISFFPVWGRTPJK-UHFFFAOYSA-N
XLogP3.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 3974956) is 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)s1.
What is the InChIKey of 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XISFFPVWGRTPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-12-22-21(27-14)23-19(25)18-11-16-9-5-6-10-17(16)13-24(18)20(26)15-7-3-2-4-8-15/h2-10,12,18H,11,13H2,1H3,(H,22,23,25).
What are the key properties of 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 3974956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).