1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine

C12H18N4O2S — CID 91832326

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCSCc1noc(CN(C)Cc2c(C)noc2C)n1
InChIInChI=1S/C12H18N4O2S/c1-8-10(9(2)17-14-8)5-16(3)6-12-13-11(7-19-4)15-18-12/h5-7H2,1-4H3
InChIKeyALAXVBVPFAFFMD-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.17
Rot. Bonds6

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine

1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (PubChem CID 91832326) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
PubChem CID91832326
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
SMILESCSCc1noc(CN(C)Cc2c(C)noc2C)n1
InChIInChI=1S/C12H18N4O2S/c1-8-10(9(2)17-14-8)5-16(3)6-12-13-11(7-19-4)15-18-12/h5-7H2,1-4H3
InChIKeyALAXVBVPFAFFMD-UHFFFAOYSA-N
XLogP2.17
TPSA68.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-Cyclopropyl-5-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56799597
3-Cyclopropyl-5-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 56799602
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 56802371
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
CID 71872473
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 71872687
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 72122928
5-Cyclopropyl-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 75373747
4-[[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]morpholine
CID 2739256
N-methyl-1-(5-methylisoxazol-3-yl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)methanamine
CID 91839551
3-[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]-5-ethyl-1,2,4-oxadiazole
CID 95766253
(1S)-N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 97879016
(1S)-1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 164632600

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine (CID 91832326) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is CSCc1noc(CN(C)Cc2c(C)noc2C)n1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
The InChIKey is ALAXVBVPFAFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-8-10(9(2)17-14-8)5-16(3)6-12-13-11(7-19-4)15-18-12/h5-7H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine has a molecular weight of 282.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 91832326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).