N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide

C28H23N3O3S3 — CID 58398649

About N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide (PubChem CID 58398649) has the molecular formula C28H23N3O3S3 and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide
• PubChem CID: 58398649
• Molecular Formula: C28H23N3O3S3
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.09
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CS(=O)(=O)c3cccs3)cc2)cc1Cc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C28H23N3O3S3/c1-19-6-11-24(14-23(19)15-26-31-25(17-36-26)22-4-2-12-29-16-22)30-28(32)21-9-7-20(8-10-21)18-37(33,34)27-5-3-13-35-27/h2-14,16-17H,15,18H2,1H3,(H,30,32)
• InChIKey: DWRBWVKUESJMBG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 89.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide (CID 58398649) is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CS(=O)(=O)c3cccs3)cc2)cc1Cc1nc(-c2cccnc2)cs1.

What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide?

The InChIKey is DWRBWVKUESJMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3S3/c1-19-6-11-24(14-23(19)15-26-31-25(17-36-26)22-4-2-12-29-16-22)30-28(32)21-9-7-20(8-10-21)18-37(33,34)27-5-3-13-35-27/h2-14,16-17H,15,18H2,1H3,(H,30,32).

What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide?

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide has a molecular weight of 545.71 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-4-(thiophen-2-ylsulfonylmethyl)benzamide is sourced from PubChem (CID 58398649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).