1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea

C28H29N5O2S2 — CID 44922386

About 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea

1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 44922386) has the molecular formula C28H29N5O2S2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea
• PubChem CID: 44922386
• Molecular Formula: C28H29N5O2S2
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.18
• IUPAC Name: 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea
• SMILES: O=C(NCc1cccs1)Nc1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1
• InChI: InChI=1S/C28H29N5O2S2/c34-25(18-23-20-37-28(30-23)31-27(35)29-19-24-12-7-17-36-24)32-13-15-33(16-14-32)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,17,20,26H,13-16,18-19H2,(H2,29,30,31,35)
• InChIKey: JMMHXAFEMHWKHC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea?

The IUPAC name of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea (CID 44922386) is 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea.

What is the SMILES notation for 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea?

The canonical SMILES for 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)Nc1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1.

What is the InChIKey of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea?

The InChIKey is JMMHXAFEMHWKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S2/c34-25(18-23-20-37-28(30-23)31-27(35)29-19-24-12-7-17-36-24)32-13-15-33(16-14-32)26(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-12,17,20,26H,13-16,18-19H2,(H2,29,30,31,35).

What are the key properties of 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea?

1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 531.71 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 44922386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).