3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea

C30H35N5OS — CID 74333477

About 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea (PubChem CID 74333477) has the molecular formula C30H35N5OS and a molecular weight of 513.71 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea
• PubChem CID: 74333477
• Molecular Formula: C30H35N5OS
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.26
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea
• SMILES: O=C(Nc1nc2ccccc2s1)N(CCNC1CCCNC1)CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H35N5OS/c36-30(34-29-33-27-15-7-8-16-28(27)37-29)35(21-19-32-25-14-9-18-31-22-25)20-17-26(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-13,15-16,25-26,31-32H,9,14,17-22H2,(H,33,34,36)
• InChIKey: MBCJEIPHBXESED-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 69.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
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-[2-(piperidin-3-ylamino)ethyl]urea?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea (CID 74333477) is 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea is O=C(Nc1nc2ccccc2s1)N(CCNC1CCCNC1)CCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea?

The InChIKey is MBCJEIPHBXESED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5OS/c36-30(34-29-33-27-15-7-8-16-28(27)37-29)35(21-19-32-25-14-9-18-31-22-25)20-17-26(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-8,10-13,15-16,25-26,31-32H,9,14,17-22H2,(H,33,34,36).

What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea?

3-(1,3-benzothiazol-2-yl)-1-(3,3-diphenylpropyl)-1-[2-(piperidin-3-ylamino)ethyl]urea has a molecular weight of 513.71 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 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-[2-(piperidin-3-ylamino)ethyl]urea is sourced from PubChem (CID 74333477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).