1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C34H45N7O3S — CID 169000388

About 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169000388) has the molecular formula C34H45N7O3S and a molecular weight of 631.85 g/mol. Its IUPAC name is 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169000388
• Molecular Formula: C34H45N7O3S
• Molecular Weight: 631.85 g/mol
• Exact Mass: 631.33
• IUPAC Name: 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(N3CCN(CC4CCC5CCCN54)CC3)no2)cc1
• InChI: InChI=1S/C34H45N7O3S/c1-23(25-7-9-26(10-8-25)33-24(2)35-22-45-33)36-34(43)30-6-4-14-41(30)32(42)20-29-19-31(37-44-29)39-17-15-38(16-18-39)21-28-12-11-27-5-3-13-40(27)28/h7-10,19,22-23,27-28,30H,3-6,11-18,20-21H2,1-2H3,(H,36,43)
• InChIKey: ZMOGFBKKRAQLIO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.85
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169000388) is 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(N3CCN(CC4CCC5CCCN54)CC3)no2)cc1.

What is the InChIKey of 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is ZMOGFBKKRAQLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O3S/c1-23(25-7-9-26(10-8-25)33-24(2)35-22-45-33)36-34(43)30-6-4-14-41(30)32(42)20-29-19-31(37-44-29)39-17-15-38(16-18-39)21-28-12-11-27-5-3-13-40(27)28/h7-10,19,22-23,27-28,30H,3-6,11-18,20-21H2,1-2H3,(H,36,43).

What are the key properties of 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 631.85 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl)piperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169000388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).