3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea

C26H41N5OS — CID 134133464

About 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea (PubChem CID 134133464) has the molecular formula C26H41N5OS and a molecular weight of 471.72 g/mol. Its IUPAC name is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
• PubChem CID: 134133464
• Molecular Formula: C26H41N5OS
• Molecular Weight: 471.72 g/mol
• Exact Mass: 471.30
• IUPAC Name: 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
• SMILES: CC(C)N(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(C)C
• InChI: InChI=1S/C26H41N5OS/c1-19(2)31(20(3)4)26(32)27-22-11-9-21(10-12-22)13-14-29-15-17-30(18-16-29)25-23-7-5-6-8-24(23)33-28-25/h5-8,19-22H,9-18H2,1-4H3,(H,27,32)
• InChIKey: XOLGUSIUXDCCCM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.72
LogP ≤ 5	5.20
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]-1,1-di(propan-2-yl)urea?

The IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea (CID 134133464) is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea.

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

The canonical SMILES for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea is CC(C)N(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)C(C)C.

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

The InChIKey is XOLGUSIUXDCCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5OS/c1-19(2)31(20(3)4)26(32)27-22-11-9-21(10-12-22)13-14-29-15-17-30(18-16-29)25-23-7-5-6-8-24(23)33-28-25/h5-8,19-22H,9-18H2,1-4H3,(H,27,32).

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

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea has a molecular weight of 471.72 g/mol, XLogP of 5.20, 7 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]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 134133464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).