N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H27N3O3S — CID 60617991

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3Cc4ccccc4CN3C(=O)C(C)CC)sc2c1
InChIInChI=1S/C24H27N3O3S/c1-4-15(3)23(29)27-14-17-9-7-6-8-16(17)12-20(27)22(28)26-24-25-19-11-10-18(30-5-2)13-21(19)31-24/h6-11,13,15,20H,4-5,12,14H2,1-3H3,(H,25,26,28)
InChIKeyYZXMNRLGBIFERS-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.63
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 60617991) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID60617991
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3Cc4ccccc4CN3C(=O)C(C)CC)sc2c1
InChIInChI=1S/C24H27N3O3S/c1-4-15(3)23(29)27-14-17-9-7-6-8-16(17)12-20(27)22(28)26-24-25-19-11-10-18(30-5-2)13-21(19)31-24/h6-11,13,15,20H,4-5,12,14H2,1-3H3,(H,25,26,28)
InChIKeyYZXMNRLGBIFERS-UHFFFAOYSA-N
XLogP4.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8571688
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
N-(6-amino-3-pyridinyl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119515713
(3S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 7926146
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 46596910
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78982440
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120469
(3R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2422857
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119262466

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 60617991) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc2nc(NC(=O)C3Cc4ccccc4CN3C(=O)C(C)CC)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is YZXMNRLGBIFERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-15(3)23(29)27-14-17-9-7-6-8-16(17)12-20(27)22(28)26-24-25-19-11-10-18(30-5-2)13-21(19)31-24/h6-11,13,15,20H,4-5,12,14H2,1-3H3,(H,25,26,28).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 60617991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).