cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine

C12H19N3OS2 — CID 114173548

IUPACcis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
SMILESCC1SCCSC1c1noc([C@@H]2CC[C@H](N)C2)n1
InChIInChI=1S/C12H19N3OS2/c1-7-10(18-5-4-17-7)11-14-12(16-15-11)8-2-3-9(13)6-8/h7-10H,2-6,13H2,1H3/t7?,8-,9+,10?/m1/s1
InChIKeyIFCIPMJADPUFET-MXAZLMSGSA-N
MW285.44 g/mol
LogP2.57
Rot. Bonds2

About cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine

cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine (PubChem CID 114173548) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
PubChem CID114173548
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Namecis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
SMILESCC1SCCSC1c1noc([C@@H]2CC[C@H](N)C2)n1
InChIInChI=1S/C12H19N3OS2/c1-7-10(18-5-4-17-7)11-14-12(16-15-11)8-2-3-9(13)6-8/h7-10H,2-6,13H2,1H3/t7?,8-,9+,10?/m1/s1
InChIKeyIFCIPMJADPUFET-MXAZLMSGSA-N
XLogP2.57
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 104963876
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 115385201
3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 66031794
3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 66033169
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-ol
CID 115389023
3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 64981970
2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 113299892
4-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103344483
5-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
CID 102689940
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103467097
cis-(1S,3R)-3-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323453
cis-(1S,3R)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclopentan-1-amine
CID 106323160

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine (CID 114173548) is cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine is CC1SCCSC1c1noc([C@@H]2CC[C@H](N)C2)n1.
What is the InChIKey of cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
The InChIKey is IFCIPMJADPUFET-MXAZLMSGSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-7-10(18-5-4-17-7)11-14-12(16-15-11)8-2-3-9(13)6-8/h7-10H,2-6,13H2,1H3/t7?,8-,9+,10?/m1/s1.
What are the key properties of cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine?
cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine has a molecular weight of 285.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine is sourced from PubChem (CID 114173548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).