1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine

C17H21N3OS2 — CID 120851878

IUPAC1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
SMILESNC1(c2noc(-c3ccc(C4SCCCS4)cc3)n2)CCCC1
InChIInChI=1S/C17H21N3OS2/c18-17(8-1-2-9-17)16-19-14(21-20-16)12-4-6-13(7-5-12)15-22-10-3-11-23-15/h4-7,15H,1-3,8-11,18H2
InChIKeyXSYCRHKDZANIQL-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.33
Rot. Bonds3

About 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine

1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine (PubChem CID 120851878) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
PubChem CID120851878
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
SMILESNC1(c2noc(-c3ccc(C4SCCCS4)cc3)n2)CCCC1
InChIInChI=1S/C17H21N3OS2/c18-17(8-1-2-9-17)16-19-14(21-20-16)12-4-6-13(7-5-12)15-22-10-3-11-23-15/h4-7,15H,1-3,8-11,18H2
InChIKeyXSYCRHKDZANIQL-UHFFFAOYSA-N
XLogP4.33
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860051
1-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)cyclopentan-1-amine;hydrochloride
CID 120855657
1-[5-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853706
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854803
1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352714
1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351739
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862536
7-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 120853792
1-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853935
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351934
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726
1-[4-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanone
CID 120861030

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The IUPAC name of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine (CID 120851878) is 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine.
What is the SMILES notation for 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The canonical SMILES for 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine is NC1(c2noc(-c3ccc(C4SCCCS4)cc3)n2)CCCC1.
What is the InChIKey of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
The InChIKey is XSYCRHKDZANIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c18-17(8-1-2-9-17)16-19-14(21-20-16)12-4-6-13(7-5-12)15-22-10-3-11-23-15/h4-7,15H,1-3,8-11,18H2.
What are the key properties of 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine?
1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine has a molecular weight of 347.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,3-dithian-2-yl)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine is sourced from PubChem (CID 120851878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).