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

C18H21ClN4O3S — CID 120864407

IUPAC1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOc1ccc(-c2nc(Cc3nc(C4(N)CCC4)no3)cs2)cc1OC.Cl
InChIInChI=1S/C18H20N4O3S.ClH/c1-23-13-5-4-11(8-14(13)24-2)16-20-12(10-26-16)9-15-21-17(22-25-15)18(19)6-3-7-18;/h4-5,8,10H,3,6-7,9,19H2,1-2H3;1H
InChIKeyVYJSAWXKKNGZGQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.56
Rot. Bonds6

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

1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120864407) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120864407
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCOc1ccc(-c2nc(Cc3nc(C4(N)CCC4)no3)cs2)cc1OC.Cl
InChIInChI=1S/C18H20N4O3S.ClH/c1-23-13-5-4-11(8-14(13)24-2)16-20-12(10-26-16)9-15-21-17(22-25-15)18(19)6-3-7-18;/h4-5,8,10H,3,6-7,9,19H2,1-2H3;1H
InChIKeyVYJSAWXKKNGZGQ-UHFFFAOYSA-N
XLogP3.56
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857088
1-[5-[(2-methoxy-5-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860451
1-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120861722
1-[5-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862598
1-[5-[[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120858531
1-[5-[(2-methoxy-4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120853984
1-[5-[2-(3,4-dimethoxyphenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851751
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858568
1-[5-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856501
N-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60640937
4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 60613931

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120864407) is 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is COc1ccc(-c2nc(Cc3nc(C4(N)CCC4)no3)cs2)cc1OC.Cl.
What is the InChIKey of 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is VYJSAWXKKNGZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S.ClH/c1-23-13-5-4-11(8-14(13)24-2)16-20-12(10-26-16)9-15-21-17(22-25-15)18(19)6-3-7-18;/h4-5,8,10H,3,6-7,9,19H2,1-2H3;1H.
What are the key properties of 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 408.91 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120864407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).