1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

C15H18ClN3OS — CID 66154272

IUPAC1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1(c2nc(CSc3ccccc3Cl)no2)CCCCC1
InChIInChI=1S/C15H18ClN3OS/c16-11-6-2-3-7-12(11)21-10-13-18-14(20-19-13)15(17)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10,17H2
InChIKeyNAQGCJYMPPMTGH-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.13
Rot. Bonds4

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

1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (PubChem CID 66154272) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
PubChem CID66154272
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
SMILESNC1(c2nc(CSc3ccccc3Cl)no2)CCCCC1
InChIInChI=1S/C15H18ClN3OS/c16-11-6-2-3-7-12(11)21-10-13-18-14(20-19-13)15(17)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10,17H2
InChIKeyNAQGCJYMPPMTGH-UHFFFAOYSA-N
XLogP4.13
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine (CID 66154272) is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is NC1(c2nc(CSc3ccccc3Cl)no2)CCCCC1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
The InChIKey is NAQGCJYMPPMTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c16-11-6-2-3-7-12(11)21-10-13-18-14(20-19-13)15(17)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-10,17H2.
What are the key properties of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine?
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine has a molecular weight of 323.85 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine is sourced from PubChem (CID 66154272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).