5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine

C19H22F3N3OS — CID 146329389

IUPAC5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
SMILESCC1CC(NC2CS(=O)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C19H22F3N3OS/c1-12-7-13(24-14-10-27(26)11-14)9-25(8-12)17-5-4-16(19(20,21)22)18-15(17)3-2-6-23-18/h2-6,12-14,24H,7-11H2,1H3
InChIKeyVSUWKKJHAHZFOU-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.19
Rot. Bonds3

About 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine

5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine (PubChem CID 146329389) has the molecular formula C19H22F3N3OS and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine.

Molecular Properties

Compound Name5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
PubChem CID146329389
Molecular FormulaC19H22F3N3OS
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
SMILESCC1CC(NC2CS(=O)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/C19H22F3N3OS/c1-12-7-13(24-14-10-27(26)11-14)9-25(8-12)17-5-4-16(19(20,21)22)18-15(17)3-2-6-23-18/h2-6,12-14,24H,7-11H2,1H3
InChIKeyVSUWKKJHAHZFOU-UHFFFAOYSA-N
XLogP3.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961
3-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]propanamide
CID 156755881
5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-ol
CID 129241108
(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 129240522
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
2-(1-methylazetidin-3-yl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776978
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 129241455
2-(methanesulfonamido)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129240735
2-methoxyethyl 2-[[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]acetate
CID 146229462
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
2-(1-aminocyclohexyl)-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 166776942

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
The IUPAC name of 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine (CID 146329389) is 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine.
What is the SMILES notation for 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
The canonical SMILES for 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine is CC1CC(NC2CS(=O)C2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
The InChIKey is VSUWKKJHAHZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3OS/c1-12-7-13(24-14-10-27(26)11-14)9-25(8-12)17-5-4-16(19(20,21)22)18-15(17)3-2-6-23-18/h2-6,12-14,24H,7-11H2,1H3.
What are the key properties of 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine has a molecular weight of 397.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(1-oxothietan-3-yl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine is sourced from PubChem (CID 146329389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).