1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid

C14H20N2O3S2 — CID 115385399

IUPAC1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCC1SCCSC1c1noc(CC2(C(=O)O)CCCC2)n1
InChIInChI=1S/C14H20N2O3S2/c1-9-11(21-7-6-20-9)12-15-10(19-16-12)8-14(13(17)18)4-2-3-5-14/h9,11H,2-8H2,1H3,(H,17,18)
InChIKeyAPYLWBAXHZMJMK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.17
Rot. Bonds4

About 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid

1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115385399) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
PubChem CID115385399
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
SMILESCC1SCCSC1c1noc(CC2(C(=O)O)CCCC2)n1
InChIInChI=1S/C14H20N2O3S2/c1-9-11(21-7-6-20-9)12-15-10(19-16-12)8-14(13(17)18)4-2-3-5-14/h9,11H,2-8H2,1H3,(H,17,18)
InChIKeyAPYLWBAXHZMJMK-UHFFFAOYSA-N
XLogP3.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115388973
[1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385189
ethyl 2-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 115385401
1-amino-2-methyl-3-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115384990
2-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483591
1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 82007641
1-[[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 112754197
1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 61412293
1-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]cycloheptane-1-carboxylic acid
CID 82008732
1-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 79201753
1-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 116704758
N,3-dimethyl-1-[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 115389077

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid (CID 115385399) is 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid is CC1SCCSC1c1noc(CC2(C(=O)O)CCCC2)n1.
What is the InChIKey of 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is APYLWBAXHZMJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9-11(21-7-6-20-9)12-15-10(19-16-12)8-14(13(17)18)4-2-3-5-14/h9,11H,2-8H2,1H3,(H,17,18).
What are the key properties of 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid?
1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 328.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115385399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).