1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C16H20ClN5OS — CID 120862851

IUPAC1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCSCc1nc2ccccc2n1Cc1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C16H19N5OS.ClH/c1-23-10-13-18-11-5-2-3-6-12(11)21(13)9-14-19-15(20-22-14)16(17)7-4-8-16;/h2-3,5-6H,4,7-10,17H2,1H3;1H
InChIKeyIFQSQNSHUWYLKX-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.09
Rot. Bonds5

About 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120862851) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120862851
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCSCc1nc2ccccc2n1Cc1nc(C2(N)CCC2)no1.Cl
InChIInChI=1S/C16H19N5OS.ClH/c1-23-10-13-18-11-5-2-3-6-12(11)21(13)9-14-19-15(20-22-14)16(17)7-4-8-16;/h2-3,5-6H,4,7-10,17H2,1H3;1H
InChIKeyIFQSQNSHUWYLKX-UHFFFAOYSA-N
XLogP3.09
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864714
2-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione;hydrochloride
CID 120850991
1-[5-[2-(benzimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852984
1-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 79212212
1-[5-[(5-phenyltetrazol-2-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862029
1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538713
1-[5-[2-(1,3-benzoxazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853951
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
1-[[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]methyl]-5-bromopyridin-2-one;hydrochloride
CID 120860417
1-[5-[2-(2-bromophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858853
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
CID 17474003
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylaniline
CID 120862662

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120862851) is 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CSCc1nc2ccccc2n1Cc1nc(C2(N)CCC2)no1.Cl.
What is the InChIKey of 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is IFQSQNSHUWYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.ClH/c1-23-10-13-18-11-5-2-3-6-12(11)21(13)9-14-19-15(20-22-14)16(17)7-4-8-16;/h2-3,5-6H,4,7-10,17H2,1H3;1H.
What are the key properties of 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(methylsulfanylmethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120862851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).