N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C35H44N6O3S — CID 25034109

About N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 25034109) has the molecular formula C35H44N6O3S and a molecular weight of 628.84 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• PubChem CID: 25034109
• Molecular Formula: C35H44N6O3S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.32
• IUPAC Name: N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
• SMILES: O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H44N6O3S/c42-33(39-18-12-27(13-19-39)38-16-6-1-7-17-38)31(22-26-24-45-32-11-5-3-9-29(26)32)37-34(43)40-20-14-28(15-21-40)41-23-25-8-2-4-10-30(25)36-35(41)44/h2-5,8-11,24,27-28,31H,1,6-7,12-23H2,(H,36,44)(H,37,43)/t31-/m1/s1
• InChIKey: TZNQLVLILPGVRT-WJOKGBTCSA-N
• XLogP: 5.51
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 25034109) is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.

What is the InChIKey of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

The InChIKey is TZNQLVLILPGVRT-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H44N6O3S/c42-33(39-18-12-27(13-19-39)38-16-6-1-7-17-38)31(22-26-24-45-32-11-5-3-9-29(26)32)37-34(43)40-20-14-28(15-21-40)41-23-25-8-2-4-10-30(25)36-35(41)44/h2-5,8-11,24,27-28,31H,1,6-7,12-23H2,(H,36,44)(H,37,43)/t31-/m1/s1.

What are the key properties of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 628.84 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 25034109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).