5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole

C18H24N2OS — CID 55922158

IUPAC5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc(C2CCCN2CCSc2ccc(C)c(C)c2)on1
InChIInChI=1S/C18H24N2OS/c1-13-6-7-16(11-14(13)2)22-10-9-20-8-4-5-17(20)18-12-15(3)19-21-18/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyGBBFWRIIQBXEQU-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.53
Rot. Bonds5

About 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole

5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole (PubChem CID 55922158) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
PubChem CID55922158
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc(C2CCCN2CCSc2ccc(C)c(C)c2)on1
InChIInChI=1S/C18H24N2OS/c1-13-6-7-16(11-14(13)2)22-10-9-20-8-4-5-17(20)18-12-15(3)19-21-18/h6-7,11-12,17H,4-5,8-10H2,1-3H3
InChIKeyGBBFWRIIQBXEQU-UHFFFAOYSA-N
XLogP4.53
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[(2S)-1-[(4-methylsulfanylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415528
N-[3-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94200107
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 56815237
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
3-methyl-5-[(2R)-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 94415401
3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95079360
5-[(2R)-1-[(2,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056207
3-methyl-5-[1-[(1-methylindol-2-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 77097752
3-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 118788668
5-[(2R)-1-[(3-ethoxy-4-propoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 93070186
1-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxamide
CID 47053801

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole (CID 55922158) is 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole is Cc1cc(C2CCCN2CCSc2ccc(C)c(C)c2)on1.
What is the InChIKey of 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is GBBFWRIIQBXEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-13-6-7-16(11-14(13)2)22-10-9-20-8-4-5-17(20)18-12-15(3)19-21-18/h6-7,11-12,17H,4-5,8-10H2,1-3H3.
What are the key properties of 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole?
5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 316.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 55922158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).