N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide

C21H22ClN3O2S — CID 112790449

About N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide

N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide (PubChem CID 112790449) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
• PubChem CID: 112790449
• Molecular Formula: C21H22ClN3O2S
• Molecular Weight: 415.95 g/mol
• Exact Mass: 415.11
• IUPAC Name: N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide
• SMILES: Cc1cc(-c2csc(NC(=O)C3CCCO3)n2)c(C)n1Cc1ccccc1Cl
• InChI: InChI=1S/C21H22ClN3O2S/c1-13-10-16(14(2)25(13)11-15-6-3-4-7-17(15)22)18-12-28-21(23-18)24-20(26)19-8-5-9-27-19/h3-4,6-7,10,12,19H,5,8-9,11H2,1-2H3,(H,23,24,26)
• InChIKey: NMPZUWGVDOFURX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.95
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?

The IUPAC name of N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide (CID 112790449) is N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide.

What is the SMILES notation for N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?

The canonical SMILES for N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide is Cc1cc(-c2csc(NC(=O)C3CCCO3)n2)c(C)n1Cc1ccccc1Cl.

What is the InChIKey of N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?

The InChIKey is NMPZUWGVDOFURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-10-16(14(2)25(13)11-15-6-3-4-7-17(15)22)18-12-28-21(23-18)24-20(26)19-8-5-9-27-19/h3-4,6-7,10,12,19H,5,8-9,11H2,1-2H3,(H,23,24,26).

What are the key properties of N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide?

N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 112790449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).