N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide

C16H17N3OS — CID 122141828

IUPACN-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide
SMILESCC(CNC(=O)c1csc2ccccc12)Cn1ccnc1
InChIInChI=1S/C16H17N3OS/c1-12(9-19-7-6-17-11-19)8-18-16(20)14-10-21-15-5-3-2-4-13(14)15/h2-7,10-12H,8-9H2,1H3,(H,18,20)
InChIKeyZMEJAXVKRYPABY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.16
Rot. Bonds5

About N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide

N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide (PubChem CID 122141828) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide
PubChem CID122141828
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide
SMILESCC(CNC(=O)c1csc2ccccc12)Cn1ccnc1
InChIInChI=1S/C16H17N3OS/c1-12(9-19-7-6-17-11-19)8-18-16(20)14-10-21-15-5-3-2-4-13(14)15/h2-7,10-12H,8-9H2,1H3,(H,18,20)
InChIKeyZMEJAXVKRYPABY-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-1-benzothiophene-2-carboxamide
CID 124589580
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
3-hydroxy-N-(3-imidazol-1-yl-2-methylpropyl)pyridine-2-carboxamide
CID 91649854
N-[(2S)-3-imidazol-1-yl-2-methylpropyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 96570313
N-[(2R)-3-imidazol-1-yl-2-methylpropyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 96570314
N-(2-hydroxy-4-methylpentyl)-1-benzothiophene-3-carboxamide
CID 103770892
2-(aminomethyl)-N-(3-imidazol-1-yl-2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 119859064
N-(4-chloropentyl)-1-benzothiophene-3-carboxamide
CID 114147435
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
2-(4-aminophenyl)-N-(3-imidazol-1-yl-2-methylpropyl)acetamide
CID 119859022
2,3,5,6-tetrafluoro-N-(3-imidazol-1-yl-2-methylpropyl)benzamide
CID 122145663

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide (CID 122141828) is N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide is CC(CNC(=O)c1csc2ccccc12)Cn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide?
The InChIKey is ZMEJAXVKRYPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12(9-19-7-6-17-11-19)8-18-16(20)14-10-21-15-5-3-2-4-13(14)15/h2-7,10-12H,8-9H2,1H3,(H,18,20).
What are the key properties of N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide?
N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-yl-2-methylpropyl)-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 122141828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).