(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

C14H21N5OS — CID 104894670

IUPAC(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESN[C@@H](Cc1cnc[nH]1)c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C14H21N5OS/c15-12(6-10-7-16-9-17-10)14-18-13(19-20-14)8-21-11-4-2-1-3-5-11/h7,9,11-12H,1-6,8,15H2,(H,16,17)/t12-/m0/s1
InChIKeyNBIWQKDWYKGZIW-LBPRGKRZSA-N
MW307.42 g/mol
LogP2.60
Rot. Bonds6

About (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine

(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 104894670) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
PubChem CID104894670
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
SMILESN[C@@H](Cc1cnc[nH]1)c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C14H21N5OS/c15-12(6-10-7-16-9-17-10)14-18-13(19-20-14)8-21-11-4-2-1-3-5-11/h7,9,11-12H,1-6,8,15H2,(H,16,17)/t12-/m0/s1
InChIKeyNBIWQKDWYKGZIW-LBPRGKRZSA-N
XLogP2.60
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-2-(1H-imidazol-5-yl)ethanamine
CID 80609620
(1R)-1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 104894667
(1R)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909468
2-(1H-imidazol-5-yl)-1-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79954868
(1S)-1-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 29050320
(1S)-2-(1H-imidazol-5-yl)-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894681
(1R)-2-(1H-imidazol-5-yl)-1-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894813
(R)-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898673
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine
CID 107925146
(1R)-1-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901643
3-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 65144278
(1R)-2-(1H-imidazol-5-yl)-1-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104894609

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine (CID 104894670) is (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is N[C@@H](Cc1cnc[nH]1)c1nc(CSC2CCCCC2)no1.
What is the InChIKey of (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is NBIWQKDWYKGZIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N5OS/c15-12(6-10-7-16-9-17-10)14-18-13(19-20-14)8-21-11-4-2-1-3-5-11/h7,9,11-12H,1-6,8,15H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine?
(1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 307.42 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 104894670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).