3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide

C29H25N7O4S3 — CID 68768863

About 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide

3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide (PubChem CID 68768863) has the molecular formula C29H25N7O4S3 and a molecular weight of 631.77 g/mol. Its IUPAC name is 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
• PubChem CID: 68768863
• Molecular Formula: C29H25N7O4S3
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.11
• IUPAC Name: 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide
• SMILES: NS(=O)(=O)c1nc2ccc(OCc3cn(C(Cc4ccccc4)C(=O)NCc4ccc(-c5ccccn5)s4)nn3)cc2s1
• InChI: InChI=1S/C29H25N7O4S3/c30-43(38,39)29-33-24-11-9-21(15-27(24)42-29)40-18-20-17-36(35-34-20)25(14-19-6-2-1-3-7-19)28(37)32-16-22-10-12-26(41-22)23-8-4-5-13-31-23/h1-13,15,17,25H,14,16,18H2,(H,32,37)(H2,30,38,39)
• InChIKey: WDPXUMGELHUPNR-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?

The IUPAC name of 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide (CID 68768863) is 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide.

What is the SMILES notation for 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?

The canonical SMILES for 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide is NS(=O)(=O)c1nc2ccc(OCc3cn(C(Cc4ccccc4)C(=O)NCc4ccc(-c5ccccn5)s4)nn3)cc2s1.

What is the InChIKey of 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?

The InChIKey is WDPXUMGELHUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O4S3/c30-43(38,39)29-33-24-11-9-21(15-27(24)42-29)40-18-20-17-36(35-34-20)25(14-19-6-2-1-3-7-19)28(37)32-16-22-10-12-26(41-22)23-8-4-5-13-31-23/h1-13,15,17,25H,14,16,18H2,(H,32,37)(H2,30,38,39).

What are the key properties of 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide?

3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide has a molecular weight of 631.77 g/mol, XLogP of 4.34, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanamide is sourced from PubChem (CID 68768863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).