3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea

C31H35N5O2S — CID 24852534

About 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea (PubChem CID 24852534) has the molecular formula C31H35N5O2S and a molecular weight of 541.72 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea
• PubChem CID: 24852534
• Molecular Formula: C31H35N5O2S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.25
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea
• SMILES: C[C@@H]1CN(C(=O)CCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc3ccccc3s2)CCN1
• InChI: InChI=1S/C31H35N5O2S/c1-23-22-36(21-18-32-23)29(37)17-20-35(31(38)34-30-33-27-14-8-9-15-28(27)39-30)19-16-26(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,23,26,32H,16-22H2,1H3,(H,33,34,38)/t23-/m1/s1
• InChIKey: AQAXDEWHONMRDX-HSZRJFAPSA-N
• XLogP: 5.56
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea (CID 24852534) is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea is C[C@@H]1CN(C(=O)CCN(CCC(c2ccccc2)c2ccccc2)C(=O)Nc2nc3ccccc3s2)CCN1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea?

The InChIKey is AQAXDEWHONMRDX-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35N5O2S/c1-23-22-36(21-18-32-23)29(37)17-20-35(31(38)34-30-33-27-14-8-9-15-28(27)39-30)19-16-26(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-15,23,26,32H,16-22H2,1H3,(H,33,34,38)/t23-/m1/s1.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea?

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea has a molecular weight of 541.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[3-[(3R)-3-methylpiperazin-1-yl]-3-oxopropyl]urea is sourced from PubChem (CID 24852534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).