1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea

C23H31N5O2S — CID 86882059

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea (PubChem CID 86882059) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea
• PubChem CID: 86882059
• Molecular Formula: C23H31N5O2S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.22
• IUPAC Name: 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea
• SMILES: O=C(NCCN1CCN(Cc2ccccc2)CC1)NCC(=O)N1CCc2sccc2C1
• InChI: InChI=1S/C23H31N5O2S/c29-22(28-9-6-21-20(18-28)7-15-31-21)16-25-23(30)24-8-10-26-11-13-27(14-12-26)17-19-4-2-1-3-5-19/h1-5,7,15H,6,8-14,16-18H2,(H2,24,25,30)
• InChIKey: LOZFABXDTTVSRP-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea?

The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea (CID 86882059) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea.

What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea?

The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea is O=C(NCCN1CCN(Cc2ccccc2)CC1)NCC(=O)N1CCc2sccc2C1.

What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea?

The InChIKey is LOZFABXDTTVSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c29-22(28-9-6-21-20(18-28)7-15-31-21)16-25-23(30)24-8-10-26-11-13-27(14-12-26)17-19-4-2-1-3-5-19/h1-5,7,15H,6,8-14,16-18H2,(H2,24,25,30).

What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea?

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea has a molecular weight of 441.60 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]urea is sourced from PubChem (CID 86882059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).