1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole

C21H19ClN4S — CID 166429490

IUPAC1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole
SMILESC#CCCC1(CCSc2nc3cc(Cl)ccc3n2Cc2ccccc2)N=N1
InChIInChI=1S/C21H19ClN4S/c1-2-3-11-21(24-25-21)12-13-27-20-23-18-14-17(22)9-10-19(18)26(20)15-16-7-5-4-6-8-16/h1,4-10,14H,3,11-13,15H2
InChIKeyUCOZEPAFBQWQDD-UHFFFAOYSA-N
MW394.93 g/mol
LogP5.80
Rot. Bonds8

About 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole

1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole (PubChem CID 166429490) has the molecular formula C21H19ClN4S and a molecular weight of 394.93 g/mol. Its IUPAC name is 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole.

Molecular Properties

Compound Name1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole
PubChem CID166429490
Molecular FormulaC21H19ClN4S
Molecular Weight394.93 g/mol
Exact Mass394.10
IUPAC Name1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole
SMILESC#CCCC1(CCSc2nc3cc(Cl)ccc3n2Cc2ccccc2)N=N1
InChIInChI=1S/C21H19ClN4S/c1-2-3-11-21(24-25-21)12-13-27-20-23-18-14-17(22)9-10-19(18)26(20)15-16-7-5-4-6-8-16/h1,4-10,14H,3,11-13,15H2
InChIKeyUCOZEPAFBQWQDD-UHFFFAOYSA-N
XLogP5.80
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
3-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 167795225
6-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpyridazine-3-carbonitrile
CID 133416032
phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503216
2-[[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16502325
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 46674728
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658121

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole?
The IUPAC name of 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole (CID 166429490) is 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole.
What is the SMILES notation for 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole?
The canonical SMILES for 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole is C#CCCC1(CCSc2nc3cc(Cl)ccc3n2Cc2ccccc2)N=N1.
What is the InChIKey of 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole?
The InChIKey is UCOZEPAFBQWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4S/c1-2-3-11-21(24-25-21)12-13-27-20-23-18-14-17(22)9-10-19(18)26(20)15-16-7-5-4-6-8-16/h1,4-10,14H,3,11-13,15H2.
What are the key properties of 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole?
1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole has a molecular weight of 394.93 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-chlorobenzimidazole is sourced from PubChem (CID 166429490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).