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

C34H42N6O3S — CID 70688557

IUPACN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C34H42N6O3S/c41-32(38-17-11-24(12-18-38)23-9-15-35-16-10-23)29(21-25-22-44-31-8-4-1-5-27(25)31)37-33(42)39-19-13-26(14-20-39)40-30-7-3-2-6-28(30)36-34(40)43/h1-8,22-24,26,29,35H,9-21H2,(H,36,43)(H,37,42)/t29-/m1/s1
InChIKeyJSRIYQMFTLDAFG-GDLZYMKVSA-N
MW614.82 g/mol
LogP4.74
Rot. Bonds6

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

N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 70688557) has the molecular formula C34H42N6O3S and a molecular weight of 614.82 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID70688557
Molecular FormulaC34H42N6O3S
Molecular Weight614.82 g/mol
Exact Mass614.30
IUPAC NameN-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C34H42N6O3S/c41-32(38-17-11-24(12-18-38)23-9-15-35-16-10-23)29(21-25-22-44-31-8-4-1-5-27(25)31)37-33(42)39-19-13-26(14-20-39)40-30-7-3-2-6-28(30)36-34(40)43/h1-8,22-24,26,29,35H,9-21H2,(H,36,43)(H,37,42)/t29-/m1/s1
InChIKeyJSRIYQMFTLDAFG-GDLZYMKVSA-N
XLogP4.74
TPSA102.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.82
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 70688557) is N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(C2CCNCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is JSRIYQMFTLDAFG-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H42N6O3S/c41-32(38-17-11-24(12-18-38)23-9-15-35-16-10-23)29(21-25-22-44-31-8-4-1-5-27(25)31)37-33(42)39-19-13-26(14-20-39)40-30-7-3-2-6-28(30)36-34(40)43/h1-8,22-24,26,29,35H,9-21H2,(H,36,43)(H,37,42)/t29-/m1/s1.
What are the key properties of N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 614.82 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1-benzothiophen-3-yl)-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 70688557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).