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

C20H26ClF3N4O2S — CID 131729825

IUPAC[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
SMILESCc1c(-c2ccc(C(=O)N3CCCC(N4CCN(C)CC4)C3)s2)noc1C(F)(F)F.Cl
InChIInChI=1S/C20H25F3N4O2S.ClH/c1-13-17(24-29-18(13)20(21,22)23)15-5-6-16(30-15)19(28)27-7-3-4-14(12-27)26-10-8-25(2)9-11-26;/h5-6,14H,3-4,7-12H2,1-2H3;1H
InChIKeyXHXOYEKKCAZXGH-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.00
Rot. Bonds3

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

[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride (PubChem CID 131729825) has the molecular formula C20H26ClF3N4O2S and a molecular weight of 478.97 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
PubChem CID131729825
Molecular FormulaC20H26ClF3N4O2S
Molecular Weight478.97 g/mol
Exact Mass478.14
IUPAC Name[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
SMILESCc1c(-c2ccc(C(=O)N3CCCC(N4CCN(C)CC4)C3)s2)noc1C(F)(F)F.Cl
InChIInChI=1S/C20H25F3N4O2S.ClH/c1-13-17(24-29-18(13)20(21,22)23)15-5-6-16(30-15)19(28)27-7-3-4-14(12-27)26-10-8-25(2)9-11-26;/h5-6,14H,3-4,7-12H2,1-2H3;1H
InChIKeyXHXOYEKKCAZXGH-UHFFFAOYSA-N
XLogP4.00
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 25211710
[(3S)-3-methylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 70274257
[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
[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 131729828
[(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
N-[1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidin-3-yl]methanesulfonamide
CID 68563680
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
(4-iodopiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 118974602

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [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) is [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride is Cc1c(-c2ccc(C(=O)N3CCCC(N4CCN(C)CC4)C3)s2)noc1C(F)(F)F.Cl.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
The InChIKey is XHXOYEKKCAZXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S.ClH/c1-13-17(24-29-18(13)20(21,22)23)15-5-6-16(30-15)19(28)27-7-3-4-14(12-27)26-10-8-25(2)9-11-26;/h5-6,14H,3-4,7-12H2,1-2H3;1H.
What are the key properties of [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride?
[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride has a molecular weight of 478.97 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 131729825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).