1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C19H20ClN5OS — CID 120864083

IUPAC1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1nn(Cc2ccccc2)c2sc(-c3nc(C4(N)CCC4)no3)cc12.Cl
InChIInChI=1S/C19H19N5OS.ClH/c1-12-14-10-15(16-21-18(23-25-16)19(20)8-5-9-19)26-17(14)24(22-12)11-13-6-3-2-4-7-13;/h2-4,6-7,10H,5,8-9,11,20H2,1H3;1H
InChIKeyVLSIXDYKMYIUAQ-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.26
Rot. Bonds4

About 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120864083) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120864083
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCc1nn(Cc2ccccc2)c2sc(-c3nc(C4(N)CCC4)no3)cc12.Cl
InChIInChI=1S/C19H19N5OS.ClH/c1-12-14-10-15(16-21-18(23-25-16)19(20)8-5-9-19)26-17(14)24(22-12)11-13-6-3-2-4-7-13;/h2-4,6-7,10H,5,8-9,11,20H2,1H3;1H
InChIKeyVLSIXDYKMYIUAQ-UHFFFAOYSA-N
XLogP4.26
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863686
1-[5-(1-benzyl-5-ethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851448
1-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860894
1-[5-(1-benzylpyrazolo[3,4-b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861915
1-[5-(2-benzyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853711
1-[5-(1-benzothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61406799
1-[5-(4-ethyl-5-propylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858819
1-[5-(4,5-dimethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 65238308
1-[5-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855018
1-[5-[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864790
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855729
1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528241

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120864083) is 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cc1nn(Cc2ccccc2)c2sc(-c3nc(C4(N)CCC4)no3)cc12.Cl.
What is the InChIKey of 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VLSIXDYKMYIUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS.ClH/c1-12-14-10-15(16-21-18(23-25-16)19(20)8-5-9-19)26-17(14)24(22-12)11-13-6-3-2-4-7-13;/h2-4,6-7,10H,5,8-9,11,20H2,1H3;1H.
What are the key properties of 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 401.92 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120864083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).