N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide

C25H33N5O2 — CID 44589671

IUPACN-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C25H33N5O2/c1-18(31)7-4-3-5-10-22(29-25(32)20-11-13-30(2)14-12-20)24-27-17-23(28-24)21-9-6-8-19(15-21)16-26/h6,8-9,15,17,20,22H,3-5,7,10-14H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
InChIKeyZLEQWQDSHAKTHV-QFIPXVFZSA-N
MW435.57 g/mol
LogP3.99
Rot. Bonds10

About N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide

N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (PubChem CID 44589671) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
PubChem CID44589671
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(C#N)c2)[nH]1
InChIInChI=1S/C25H33N5O2/c1-18(31)7-4-3-5-10-22(29-25(32)20-11-13-30(2)14-12-20)24-27-17-23(28-24)21-9-6-8-19(15-21)16-26/h6,8-9,15,17,20,22H,3-5,7,10-14H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
InChIKeyZLEQWQDSHAKTHV-QFIPXVFZSA-N
XLogP3.99
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (CID 44589671) is N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cccc(C#N)c2)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is ZLEQWQDSHAKTHV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-18(31)7-4-3-5-10-22(29-25(32)20-11-13-30(2)14-12-20)24-27-17-23(28-24)21-9-6-8-19(15-21)16-26/h6,8-9,15,17,20,22H,3-5,7,10-14H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(3-cyanophenyl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 44589671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).