3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C26H24ClN3O2S — CID 141128011

About 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 141128011) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 141128011
• Molecular Formula: C26H24ClN3O2S
• Molecular Weight: 478.02 g/mol
• Exact Mass: 477.13
• IUPAC Name: 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(-c3cccc(CN4CCCC4)c3)cc2)no1)c1sccc1Cl
• InChI: InChI=1S/C26H24ClN3O2S/c27-23-10-13-33-25(23)26(31)28-16-22-15-24(29-32-22)20-8-6-19(7-9-20)21-5-3-4-18(14-21)17-30-11-1-2-12-30/h3-10,13-15H,1-2,11-12,16-17H2,(H,28,31)
• InChIKey: MXZBJKVVWGCOMI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.02
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 141128011) is 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cc(-c2ccc(-c3cccc(CN4CCCC4)c3)cc2)no1)c1sccc1Cl.

What is the InChIKey of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

The InChIKey is MXZBJKVVWGCOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c27-23-10-13-33-25(23)26(31)28-16-22-15-24(29-32-22)20-8-6-19(7-9-20)21-5-3-4-18(14-21)17-30-11-1-2-12-30/h3-10,13-15H,1-2,11-12,16-17H2,(H,28,31).

What are the key properties of 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?

3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[3-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 141128011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).