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

C26H34N4O2S — CID 44589708

IUPACN-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2csc3ccccc23)[nH]1
InChIInChI=1S/C26H34N4O2S/c1-18(31)8-4-3-5-10-22(29-26(32)19-12-14-30(2)15-13-19)25-27-16-23(28-25)21-17-33-24-11-7-6-9-20(21)24/h6-7,9,11,16-17,19,22H,3-5,8,10,12-15H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
InChIKeyJZUGAVWOEVAHTA-QFIPXVFZSA-N
MW466.65 g/mol
LogP5.33
Rot. Bonds10

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

N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (PubChem CID 44589708) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
PubChem CID44589708
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC NameN-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2csc3ccccc23)[nH]1
InChIInChI=1S/C26H34N4O2S/c1-18(31)8-4-3-5-10-22(29-26(32)19-12-14-30(2)15-13-19)25-27-16-23(28-25)21-17-33-24-11-7-6-9-20(21)24/h6-7,9,11,16-17,19,22H,3-5,8,10,12-15H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1
InChIKeyJZUGAVWOEVAHTA-QFIPXVFZSA-N
XLogP5.33
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.33
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-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide (CID 44589708) is N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is CC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2csc3ccccc23)[nH]1.
What is the InChIKey of N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
The InChIKey is JZUGAVWOEVAHTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-18(31)8-4-3-5-10-22(29-26(32)19-12-14-30(2)15-13-19)25-27-16-23(28-25)21-17-33-24-11-7-6-9-20(21)24/h6-7,9,11,16-17,19,22H,3-5,8,10,12-15H2,1-2H3,(H,27,28)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide?
N-[(1S)-1-[5-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 466.65 g/mol, XLogP of 5.33, 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-(1-benzothiophen-3-yl)-1H-imidazol-2-yl]-7-oxooctyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 44589708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).