N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide

C30H25ClN4O4S2 — CID 43995110

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43995110) has the molecular formula C30H25ClN4O4S2 and a molecular weight of 605.14 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43995110
• Molecular Formula: C30H25ClN4O4S2
• Molecular Weight: 605.14 g/mol
• Exact Mass: 604.10
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
• InChI: InChI=1S/C30H25ClN4O4S2/c1-39-26-13-12-25(31)28-27(26)33-30(40-28)35(18-20-5-4-15-32-17-20)29(36)22-8-10-24(11-9-22)41(37,38)34-16-14-21-6-2-3-7-23(21)19-34/h2-13,15,17H,14,16,18-19H2,1H3
• InChIKey: KPWNSVZGAYBSEW-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.14
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide (CID 43995110) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is KPWNSVZGAYBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN4O4S2/c1-39-26-13-12-25(31)28-27(26)33-30(40-28)35(18-20-5-4-15-32-17-20)29(36)22-8-10-24(11-9-22)41(37,38)34-16-14-21-6-2-3-7-23(21)19-34/h2-13,15,17H,14,16,18-19H2,1H3.

What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 605.14 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43995110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).