N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide

C33H44N4O5S — CID 174350359

About N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide

N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide (PubChem CID 174350359) has the molecular formula C33H44N4O5S and a molecular weight of 608.81 g/mol. Its IUPAC name is N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide
• PubChem CID: 174350359
• Molecular Formula: C33H44N4O5S
• Molecular Weight: 608.81 g/mol
• Exact Mass: 608.30
• IUPAC Name: N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide
• SMILES: CCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(OCCC)c1
• InChI: InChI=1S/C33H44N4O5S/c1-6-8-15-31(34-33(5)18-11-12-19-33)37(23-38)22-26-16-17-27(29(21-26)41-20-7-2)28-13-9-10-14-30(28)43(39,40)36-32-24(3)25(4)42-35-32/h9-10,13-14,16-17,21,23H,6-8,11-12,15,18-20,22H2,1-5H3,(H,35,36)/b34-31+
• InChIKey: CQVYWUNKVWPBIP-WUVHBKSUSA-N
• XLogP: 7.43
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.81
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide?

The IUPAC name of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide (CID 174350359) is N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide.

What is the SMILES notation for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide?

The canonical SMILES for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide is CCCC/C(=N\C1(C)CCCC1)N(C=O)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(OCCC)c1.

What is the InChIKey of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide?

The InChIKey is CQVYWUNKVWPBIP-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H44N4O5S/c1-6-8-15-31(34-33(5)18-11-12-19-33)37(23-38)22-26-16-17-27(29(21-26)41-20-7-2)28-13-9-10-14-30(28)43(39,40)36-32-24(3)25(4)42-35-32/h9-10,13-14,16-17,21,23H,6-8,11-12,15,18-20,22H2,1-5H3,(H,35,36)/b34-31+.

What are the key properties of N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide?

N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide has a molecular weight of 608.81 g/mol, XLogP of 7.43, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[C-butyl-N-(1-methylcyclopentyl)carbonimidoyl]-N-[[4-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-propoxyphenyl]methyl]formamide is sourced from PubChem (CID 174350359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).