N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide

C25H25N3O4S2 — CID 41324421

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41324421) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41324421
• Molecular Formula: C25H25N3O4S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.13
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1
• InChI: InChI=1S/C25H25N3O4S2/c1-17-7-12-22-24(18(17)2)27-25(33-22)28(16-19-6-4-5-14-26-19)23(29)13-15-34(30,31)21-10-8-20(32-3)9-11-21/h4-12,14H,13,15-16H2,1-3H3
• InChIKey: NTCGTDDBNVCMMR-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 89.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide (CID 41324421) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccn2)c2nc3c(C)c(C)ccc3s2)cc1.

What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is NTCGTDDBNVCMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-17-7-12-22-24(18(17)2)27-25(33-22)28(16-19-6-4-5-14-26-19)23(29)13-15-34(30,31)21-10-8-20(32-3)9-11-21/h4-12,14H,13,15-16H2,1-3H3.

What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide?

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 495.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41324421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).