1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine

C16H21N3OS — CID 66098258

IUPAC1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCNC(Cc1nc(CSc2ccccc2C)no1)C1CC1
InChIInChI=1S/C16H21N3OS/c1-11-5-3-4-6-14(11)21-10-15-18-16(20-19-15)9-13(17-2)12-7-8-12/h3-6,12-13,17H,7-10H2,1-2H3
InChIKeyMOXHQBKPXZFTGY-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.21
Rot. Bonds7

About 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine

1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 66098258) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID66098258
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCNC(Cc1nc(CSc2ccccc2C)no1)C1CC1
InChIInChI=1S/C16H21N3OS/c1-11-5-3-4-6-14(11)21-10-15-18-16(20-19-15)9-13(17-2)12-7-8-12/h3-6,12-13,17H,7-10H2,1-2H3
InChIKeyMOXHQBKPXZFTGY-UHFFFAOYSA-N
XLogP3.21
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopropyl-2-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 66070680
1-cyclopropyl-N-methyl-2-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352086
N-ethyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66092779
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 66153346
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
1-cyclopropyl-N-methyl-2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55201084
5-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845856
1-cyclopropyl-N-methyl-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 63347146
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464092
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-N-methylethanamine
CID 63350689
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropyl-N-ethylethanamine
CID 63349919

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 66098258) is 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine is CNC(Cc1nc(CSc2ccccc2C)no1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is MOXHQBKPXZFTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-5-3-4-6-14(11)21-10-15-18-16(20-19-15)9-13(17-2)12-7-8-12/h3-6,12-13,17H,7-10H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine?
1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 303.43 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-methyl-2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 66098258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).