N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C32H36N4O2S — CID 5274775

About N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 5274775) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
• PubChem CID: 5274775
• Molecular Formula: C32H36N4O2S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
• SMILES: O=C(Nc1nc2ccc(C(=O)N3CCC(CNCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1
• InChI: InChI=1S/C32H36N4O2S/c37-30(25-7-2-1-3-8-25)35-32-34-28-13-12-27(19-29(28)39-32)31(38)36-16-14-22(15-17-36)20-33-21-23-10-11-24-6-4-5-9-26(24)18-23/h4-6,9-13,18-19,22,25,33H,1-3,7-8,14-17,20-21H2,(H,34,35,37)
• InChIKey: NUAQFEKSVCJEPW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 5274775) is N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is O=C(Nc1nc2ccc(C(=O)N3CCC(CNCc4ccc5ccccc5c4)CC3)cc2s1)C1CCCCC1.

What is the InChIKey of N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

The InChIKey is NUAQFEKSVCJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c37-30(25-7-2-1-3-8-25)35-32-34-28-13-12-27(19-29(28)39-32)31(38)36-16-14-22(15-17-36)20-33-21-23-10-11-24-6-4-5-9-26(24)18-23/h4-6,9-13,18-19,22,25,33H,1-3,7-8,14-17,20-21H2,(H,34,35,37).

What are the key properties of N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?

N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 540.73 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 5274775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).