benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate

C29H31ClN4O4S — CID 11753377

About benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate

benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate (PubChem CID 11753377) has the molecular formula C29H31ClN4O4S and a molecular weight of 567.11 g/mol. Its IUPAC name is benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate
• PubChem CID: 11753377
• Molecular Formula: C29H31ClN4O4S
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.18
• IUPAC Name: benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate
• SMILES: CC(C)N1CCC(NC(=O)c2cc(C(=O)OCc3ccccc3)n(Cc3cc(-c4ccc(Cl)s4)on3)c2)CC1
• InChI: InChI=1S/C29H31ClN4O4S/c1-19(2)33-12-10-22(11-13-33)31-28(35)21-14-24(29(36)37-18-20-6-4-3-5-7-20)34(16-21)17-23-15-25(38-32-23)26-8-9-27(30)39-26/h3-9,14-16,19,22H,10-13,17-18H2,1-2H3,(H,31,35)
• InChIKey: UZXIQENYHONOCL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?

The IUPAC name of benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate (CID 11753377) is benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?

The canonical SMILES for benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate is CC(C)N1CCC(NC(=O)c2cc(C(=O)OCc3ccccc3)n(Cc3cc(-c4ccc(Cl)s4)on3)c2)CC1.

What is the InChIKey of benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?

The InChIKey is UZXIQENYHONOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S/c1-19(2)33-12-10-22(11-13-33)31-28(35)21-14-24(29(36)37-18-20-6-4-3-5-7-20)34(16-21)17-23-15-25(38-32-23)26-8-9-27(30)39-26/h3-9,14-16,19,22H,10-13,17-18H2,1-2H3,(H,31,35).

What are the key properties of benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate?

benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate has a molecular weight of 567.11 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-4-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 11753377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).