N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide

C30H39N3O2S — CID 139386864

About N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide

N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide (PubChem CID 139386864) has the molecular formula C30H39N3O2S and a molecular weight of 505.73 g/mol. Its IUPAC name is N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
• PubChem CID: 139386864
• Molecular Formula: C30H39N3O2S
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.28
• IUPAC Name: N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
• SMILES: CCC(=O)N(c1ccccc1)C1CCN([C@@H](C)c2ccccc2O[C@H](CCNC)c2cccs2)CC1
• InChI: InChI=1S/C30H39N3O2S/c1-4-30(34)33(24-11-6-5-7-12-24)25-17-20-32(21-18-25)23(2)26-13-8-9-14-27(26)35-28(16-19-31-3)29-15-10-22-36-29/h5-15,22-23,25,28,31H,4,16-21H2,1-3H3/t23-,28+/m0/s1
• InChIKey: ZTHFDHWDLJXNCR-NEKDWFFYSA-N
• XLogP: 6.45
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?

The IUPAC name of N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide (CID 139386864) is N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide.

What is the SMILES notation for N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?

The canonical SMILES for N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CCN([C@@H](C)c2ccccc2O[C@H](CCNC)c2cccs2)CC1.

What is the InChIKey of N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?

The InChIKey is ZTHFDHWDLJXNCR-NEKDWFFYSA-N. The full InChI is InChI=1S/C30H39N3O2S/c1-4-30(34)33(24-11-6-5-7-12-24)25-17-20-32(21-18-25)23(2)26-13-8-9-14-27(26)35-28(16-19-31-3)29-15-10-22-36-29/h5-15,22-23,25,28,31H,4,16-21H2,1-3H3/t23-,28+/m0/s1.

What are the key properties of N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide?

N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide has a molecular weight of 505.73 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S)-1-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 139386864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).