N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide

C21H17ClN2O2S — CID 15987508

About N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide

N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide (PubChem CID 15987508) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
• PubChem CID: 15987508
• Molecular Formula: C21H17ClN2O2S
• Molecular Weight: 396.90 g/mol
• Exact Mass: 396.07
• IUPAC Name: N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
• SMILES: CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc2c1
• InChI: InChI=1S/C21H17ClN2O2S/c1-12(2)13-6-8-18-17(10-13)24-21(26-18)14-5-7-15(22)16(11-14)23-20(25)19-4-3-9-27-19/h3-12H,1-2H3,(H,23,25)
• InChIKey: KTYMZUAOGFCNAV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.90
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide (CID 15987508) is N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide is CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc2c1.

What is the InChIKey of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?

The InChIKey is KTYMZUAOGFCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c1-12(2)13-6-8-18-17(10-13)24-21(26-18)14-5-7-15(22)16(11-14)23-20(25)19-4-3-9-27-19/h3-12H,1-2H3,(H,23,25).

What are the key properties of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide?

N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 15987508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).