[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride

C17H21ClF3N3O2S — CID 131729828

IUPAC[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
SMILESCNC[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.Cl
InChIInChI=1S/C17H20F3N3O2S.ClH/c1-10-14(22-25-15(10)17(18,19)20)12-5-6-13(26-12)16(24)23-7-3-4-11(9-23)8-21-2;/h5-6,11,21H,3-4,7-9H2,1-2H3;1H/t11-;/m0./s1
InChIKeyPTYBRDGANTXRQT-MERQFXBCSA-N
MW423.89 g/mol
LogP4.22
Rot. Bonds4

About [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride

[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride (PubChem CID 131729828) has the molecular formula C17H21ClF3N3O2S and a molecular weight of 423.89 g/mol. Its IUPAC name is [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
PubChem CID131729828
Molecular FormulaC17H21ClF3N3O2S
Molecular Weight423.89 g/mol
Exact Mass423.10
IUPAC Name[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
SMILESCNC[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.Cl
InChIInChI=1S/C17H20F3N3O2S.ClH/c1-10-14(22-25-15(10)17(18,19)20)12-5-6-13(26-12)16(24)23-7-3-4-11(9-23)8-21-2;/h5-6,11,21H,3-4,7-9H2,1-2H3;1H/t11-;/m0./s1
InChIKeyPTYBRDGANTXRQT-MERQFXBCSA-N
XLogP4.22
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;[3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 143770954
[(3R)-1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidin-3-yl]methanesulfonamide
CID 140785425
[(3S)-3-methylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 70274257
[(3R)-3-aminopyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 141232521
(3S)-N-methyl-1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxamide;(3R)-N-methyl-1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxamide
CID 158684490
[3-[(2R)-1-(methylamino)propan-2-yl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 134173634
[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 70571809
[(3R)-3-methoxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 70570754
[(3R)-3-methylpyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 153168210
N-[1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidin-3-yl]methanesulfonamide
CID 68563680
[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 131729825
[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 25211710

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride (CID 131729828) is [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride is CNC[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.Cl.
What is the InChIKey of [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
The InChIKey is PTYBRDGANTXRQT-MERQFXBCSA-N. The full InChI is InChI=1S/C17H20F3N3O2S.ClH/c1-10-14(22-25-15(10)17(18,19)20)12-5-6-13(26-12)16(24)23-7-3-4-11(9-23)8-21-2;/h5-6,11,21H,3-4,7-9H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride has a molecular weight of 423.89 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 131729828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).