propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C25H33N5O5S2 — CID 167262013

About propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 167262013) has the molecular formula C25H33N5O5S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• PubChem CID: 167262013
• Molecular Formula: C25H33N5O5S2
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.19
• IUPAC Name: propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
• SMILES: CC(C)NS(=O)(=O)c1cc(Nc2ccon2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1
• InChI: InChI=1S/C25H33N5O5S2/c1-15(2)30-37(32,33)22-13-19(27-23-11-12-34-29-23)9-10-20(22)21-14-26-24(36-21)17-5-7-18(8-6-17)28-25(31)35-16(3)4/h9-18,30H,5-8H2,1-4H3,(H,27,29)(H,28,31)
• InChIKey: BSCMSRAVSOFHFI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 167262013) is propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is CC(C)NS(=O)(=O)c1cc(Nc2ccon2)ccc1-c1cnc(C2CCC(NC(=O)OC(C)C)CC2)s1.

What is the InChIKey of propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

The InChIKey is BSCMSRAVSOFHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5S2/c1-15(2)30-37(32,33)22-13-19(27-23-11-12-34-29-23)9-10-20(22)21-14-26-24(36-21)17-5-7-18(8-6-17)28-25(31)35-16(3)4/h9-18,30H,5-8H2,1-4H3,(H,27,29)(H,28,31).

What are the key properties of propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?

propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[5-[4-(1,2-oxazol-3-ylamino)-2-(propan-2-ylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 167262013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).