N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C35H44N4O4S — CID 91275654

About N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 91275654) has the molecular formula C35H44N4O4S and a molecular weight of 616.83 g/mol. Its IUPAC name is N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 91275654
• Molecular Formula: C35H44N4O4S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.31
• IUPAC Name: N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(CCNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCC1)NC1CCN(CC2CCOCC2)C(c2ccccc2)C1
• InChI: InChI=1S/C35H44N4O4S/c40-32(37-28-13-19-39(24-25-14-20-43-21-15-25)29(23-28)26-8-2-1-3-9-26)12-18-36-34(42)35(16-6-7-17-35)38-33(41)31-22-27-10-4-5-11-30(27)44-31/h1-5,8-11,22,25,28-29H,6-7,12-21,23-24H2,(H,36,42)(H,37,40)(H,38,41)
• InChIKey: FPPCSZRQINTFLG-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 91275654) is N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(CCNC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCC1)NC1CCN(CC2CCOCC2)C(c2ccccc2)C1.

What is the InChIKey of N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is FPPCSZRQINTFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O4S/c40-32(37-28-13-19-39(24-25-14-20-43-21-15-25)29(23-28)26-8-2-1-3-9-26)12-18-36-34(42)35(16-6-7-17-35)38-33(41)31-22-27-10-4-5-11-30(27)44-31/h1-5,8-11,22,25,28-29H,6-7,12-21,23-24H2,(H,36,42)(H,37,40)(H,38,41).

What are the key properties of N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-[[1-(oxan-4-ylmethyl)-2-phenylpiperidin-4-yl]amino]-3-oxopropyl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91275654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).