4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C13H21N3OS — CID 80621178

IUPAC4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1CCC(N)(c2nc(C3CCCS3)no2)CC1
InChIInChI=1S/C13H21N3OS/c1-9-4-6-13(14,7-5-9)12-15-11(16-17-12)10-3-2-8-18-10/h9-10H,2-8,14H2,1H3
InChIKeyJSDNOLOXRKVVHB-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.00
Rot. Bonds2

About 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 80621178) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID80621178
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESCC1CCC(N)(c2nc(C3CCCS3)no2)CC1
InChIInChI=1S/C13H21N3OS/c1-9-4-6-13(14,7-5-9)12-15-11(16-17-12)10-3-2-8-18-10/h9-10H,2-8,14H2,1H3
InChIKeyJSDNOLOXRKVVHB-UHFFFAOYSA-N
XLogP3.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 80621178) is 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is CC1CCC(N)(c2nc(C3CCCS3)no2)CC1.
What is the InChIKey of 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is JSDNOLOXRKVVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-4-6-13(14,7-5-9)12-15-11(16-17-12)10-3-2-8-18-10/h9-10H,2-8,14H2,1H3.
What are the key properties of 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 267.40 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 80621178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).