3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea

C30H41N5OS — CID 86342095

About 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea (PubChem CID 86342095) has the molecular formula C30H41N5OS and a molecular weight of 519.76 g/mol. Its IUPAC name is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea
• PubChem CID: 86342095
• Molecular Formula: C30H41N5OS
• Molecular Weight: 519.76 g/mol
• Exact Mass: 519.30
• IUPAC Name: 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea
• SMILES: CCCCN(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C30H41N5OS/c1-2-3-18-35(26-9-5-4-6-10-26)30(36)31-25-15-13-24(14-16-25)17-19-33-20-22-34(23-21-33)29-27-11-7-8-12-28(27)37-32-29/h4-12,24-25H,2-3,13-23H2,1H3,(H,31,36)
• InChIKey: MYMAOKWDKYVIOY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.76
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea?

The IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea (CID 86342095) is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea.

What is the SMILES notation for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea?

The canonical SMILES for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea is CCCCN(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1.

What is the InChIKey of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea?

The InChIKey is MYMAOKWDKYVIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5OS/c1-2-3-18-35(26-9-5-4-6-10-26)30(36)31-25-15-13-24(14-16-25)17-19-33-20-22-34(23-21-33)29-27-11-7-8-12-28(27)37-32-29/h4-12,24-25H,2-3,13-23H2,1H3,(H,31,36).

What are the key properties of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea?

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea has a molecular weight of 519.76 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-butyl-1-phenylurea is sourced from PubChem (CID 86342095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).