N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide

C28H34N4O2S — CID 171503077

About N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide

N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide (PubChem CID 171503077) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
• PubChem CID: 171503077
• Molecular Formula: C28H34N4O2S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.24
• IUPAC Name: N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide
• SMILES: CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CCNCC4)ccc3C)c2)s1
• InChI: InChI=1S/C28H34N4O2S/c1-18-7-8-24(32-23-11-13-29-14-12-23)16-26(18)28(34)31-19(2)21-5-4-6-22(15-21)27-10-9-25(35-27)17-30-20(3)33/h4-10,15-16,19,23,29,32H,11-14,17H2,1-3H3,(H,30,33)(H,31,34)/t19-/m1/s1
• InChIKey: ZXNUSOIOOORYRF-LJQANCHMSA-N
• XLogP: 5.01
• TPSA: 82.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide?

The IUPAC name of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide (CID 171503077) is N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide?

The canonical SMILES for N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide is CC(=O)NCc1ccc(-c2cccc([C@@H](C)NC(=O)c3cc(NC4CCNCC4)ccc3C)c2)s1.

What is the InChIKey of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide?

The InChIKey is ZXNUSOIOOORYRF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-18-7-8-24(32-23-11-13-29-14-12-23)16-26(18)28(34)31-19(2)21-5-4-6-22(15-21)27-10-9-25(35-27)17-30-20(3)33/h4-10,15-16,19,23,29,32H,11-14,17H2,1-3H3,(H,30,33)(H,31,34)/t19-/m1/s1.

What are the key properties of N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide?

N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide has a molecular weight of 490.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[5-(acetamidomethyl)thiophen-2-yl]phenyl]ethyl]-2-methyl-5-(piperidin-4-ylamino)benzamide is sourced from PubChem (CID 171503077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).