1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C36H51N7O3S — CID 169000651

About 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169000651) has the molecular formula C36H51N7O3S and a molecular weight of 661.92 g/mol. Its IUPAC name is 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169000651
• Molecular Formula: C36H51N7O3S
• Molecular Weight: 661.92 g/mol
• Exact Mass: 661.38
• IUPAC Name: 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCN(CC4(C)CCNCC4)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C36H51N7O3S/c1-24(2)32(30-21-31(40-46-30)42-19-17-41(18-20-42)22-36(5)12-14-37-15-13-36)35(45)43-16-6-7-29(43)34(44)39-25(3)27-8-10-28(11-9-27)33-26(4)38-23-47-33/h8-11,21,23-25,29,32,37H,6-7,12-20,22H2,1-5H3,(H,39,44)
• InChIKey: WTZICRLRKOTVSS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.92
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169000651) is 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCN(CC4(C)CCNCC4)CC3)no2)C(C)C)cc1.

What is the InChIKey of 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is WTZICRLRKOTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N7O3S/c1-24(2)32(30-21-31(40-46-30)42-19-17-41(18-20-42)22-36(5)12-14-37-15-13-36)35(45)43-16-6-7-29(43)34(44)39-25(3)27-8-10-28(11-9-27)33-26(4)38-23-47-33/h8-11,21,23-25,29,32,37H,6-7,12-20,22H2,1-5H3,(H,39,44).

What are the key properties of 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 661.92 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-2-[3-[4-[(4-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,2-oxazol-5-yl]butanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169000651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).