N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide

C30H30F2N4O4S2 — CID 43999266

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999266) has the molecular formula C30H30F2N4O4S2 and a molecular weight of 612.72 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999266
• Molecular Formula: C30H30F2N4O4S2
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.17
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C30H30F2N4O4S2/c31-24-18-26(32)28-27(19-24)41-30(33-28)36(12-3-11-34-14-16-40-17-15-34)29(37)22-6-8-25(9-7-22)42(38,39)35-13-10-21-4-1-2-5-23(21)20-35/h1-2,4-9,18-19H,3,10-17,20H2
• InChIKey: WCRBVNVOLMWXPI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999266) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide is O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is WCRBVNVOLMWXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4S2/c31-24-18-26(32)28-27(19-24)41-30(33-28)36(12-3-11-34-14-16-40-17-15-34)29(37)22-6-8-25(9-7-22)42(38,39)35-13-10-21-4-1-2-5-23(21)20-35/h1-2,4-9,18-19H,3,10-17,20H2.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 612.72 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).