N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide

C31H34N4O5S3 — CID 22103647

About N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide

N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide (PubChem CID 22103647) has the molecular formula C31H34N4O5S3 and a molecular weight of 638.84 g/mol. Its IUPAC name is N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide
• PubChem CID: 22103647
• Molecular Formula: C31H34N4O5S3
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.17
• IUPAC Name: N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide
• SMILES: Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C2CCC3(CC2)SCCS3)c1C
• InChI: InChI=1S/C31H34N4O5S3/c1-20-21(2)33-40-28(20)34-43(37,38)27-7-5-4-6-26(27)25-9-8-23(29-32-14-15-39-29)18-24(25)19-35(3)30(36)22-10-12-31(13-11-22)41-16-17-42-31/h4-9,14-15,18,22,34H,10-13,16-17,19H2,1-3H3
• InChIKey: ALCHKTGFAUVURT-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide (CID 22103647) is N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN(C)C(=O)C2CCC3(CC2)SCCS3)c1C.

What is the InChIKey of N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide?

The InChIKey is ALCHKTGFAUVURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S3/c1-20-21(2)33-40-28(20)34-43(37,38)27-7-5-4-6-26(27)25-9-8-23(29-32-14-15-39-29)18-24(25)19-35(3)30(36)22-10-12-31(13-11-22)41-16-17-42-31/h4-9,14-15,18,22,34H,10-13,16-17,19H2,1-3H3.

What are the key properties of N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide?

N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide has a molecular weight of 638.84 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-5-(1,3-oxazol-2-yl)phenyl]methyl]-N-methyl-1,4-dithiaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 22103647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).