4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

C27H27N3O2S — CID 100549816

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 100549816) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• PubChem CID: 100549816
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
• SMILES: CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)ccc21
• InChI: InChI=1S/C27H27N3O2S/c1-18(2)30-24-12-11-23(15-25(24)33-27(30)32)28-26(31)21-9-7-19(8-10-21)16-29-14-13-20-5-3-4-6-22(20)17-29/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: VGSIHJCIURDABW-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide (CID 100549816) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CN4CCc5ccccc5C4)cc3)ccc21.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

The InChIKey is VGSIHJCIURDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18(2)30-24-12-11-23(15-25(24)33-27(30)32)28-26(31)21-9-7-19(8-10-21)16-29-14-13-20-5-3-4-6-22(20)17-29/h3-12,15,18H,13-14,16-17H2,1-2H3,(H,28,31).

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 457.60 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 100549816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).