3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide

C23H21N5OS — CID 167776313

IUPAC3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide
SMILESC#CCCC1(CCSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)N=N1
InChIInChI=1S/C23H21N5OS/c1-2-3-12-23(26-27-23)13-16-30-22-24-14-15-28(22)20-11-7-8-18(17-20)21(29)25-19-9-5-4-6-10-19/h1,4-11,14-15,17H,3,12-13,16H2,(H,25,29)
InChIKeyHGJPJELJXABCEP-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.18
Rot. Bonds9

About 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide

3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide (PubChem CID 167776313) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide
PubChem CID167776313
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide
SMILESC#CCCC1(CCSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)N=N1
InChIInChI=1S/C23H21N5OS/c1-2-3-12-23(26-27-23)13-16-30-22-24-14-15-28(22)20-11-7-8-18(17-20)21(29)25-19-9-5-4-6-10-19/h1,4-11,14-15,17H,3,12-13,16H2,(H,25,29)
InChIKeyHGJPJELJXABCEP-UHFFFAOYSA-N
XLogP5.18
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylimidazol-1-yl]-N-phenylbenzamide
CID 51363244
N-cyclopropyl-3-[[2-(1-phenylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25475114
N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774767
N-(3-chlorophenyl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4061693
N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-3-(2-methylsulfanylimidazol-1-yl)benzamide
CID 55774099
4-(1-phenylimidazol-2-yl)sulfanylbutanoic acid
CID 5233179
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N,2-diphenylacetamide
CID 18285524
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
CID 50789254
3-(2-methylsulfanylimidazol-1-yl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 86961638
2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 5071095

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide?
The IUPAC name of 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide (CID 167776313) is 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide.
What is the SMILES notation for 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide?
The canonical SMILES for 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide is C#CCCC1(CCSc2nccn2-c2cccc(C(=O)Nc3ccccc3)c2)N=N1.
What is the InChIKey of 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide?
The InChIKey is HGJPJELJXABCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-2-3-12-23(26-27-23)13-16-30-22-24-14-15-28(22)20-11-7-8-18(17-20)21(29)25-19-9-5-4-6-10-19/h1,4-11,14-15,17H,3,12-13,16H2,(H,25,29).
What are the key properties of 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide?
3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide has a molecular weight of 415.52 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]imidazol-1-yl]-N-phenylbenzamide is sourced from PubChem (CID 167776313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).