[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride

C17H22ClF2N5O2S — CID 120823495

IUPAC[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCc1cc(OC(F)F)c(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)s1.Cl
InChIInChI=1S/C17H21F2N5O2S.ClH/c1-10-8-12(26-17(18)19)14(27-10)16(25)23-5-2-11(3-6-23)15-22-21-13-9-20-4-7-24(13)15;/h8,11,17,20H,2-7,9H2,1H3;1H
InChIKeyDRGJSZFSWRWDSW-UHFFFAOYSA-N
MW433.91 g/mol
LogP2.79
Rot. Bonds4

About [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride

[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120823495) has the molecular formula C17H22ClF2N5O2S and a molecular weight of 433.91 g/mol. Its IUPAC name is [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120823495
Molecular FormulaC17H22ClF2N5O2S
Molecular Weight433.91 g/mol
Exact Mass433.12
IUPAC Name[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCc1cc(OC(F)F)c(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)s1.Cl
InChIInChI=1S/C17H21F2N5O2S.ClH/c1-10-8-12(26-17(18)19)14(27-10)16(25)23-5-2-11(3-6-23)15-22-21-13-9-20-4-7-24(13)15;/h8,11,17,20H,2-7,9H2,1H3;1H
InChIKeyDRGJSZFSWRWDSW-UHFFFAOYSA-N
XLogP2.79
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823969
[3-(difluoromethylsulfanyl)thiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824195
(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823880
(5-bromo-3-methylfuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824231
6-propan-2-yl-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 120823072
(5-methyl-4-nitrothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823174
2-(5-methylthiophen-2-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120833417
(4-fluoro-3-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120822901
(5-bromothiophen-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823172
[3-(difluoromethyl)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823862
2-[1-[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178331
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (CID 120823495) is [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is Cc1cc(OC(F)F)c(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)s1.Cl.
What is the InChIKey of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is DRGJSZFSWRWDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5O2S.ClH/c1-10-8-12(26-17(18)19)14(27-10)16(25)23-5-2-11(3-6-23)15-22-21-13-9-20-4-7-24(13)15;/h8,11,17,20H,2-7,9H2,1H3;1H.
What are the key properties of [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
[3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 433.91 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-5-methylthiophen-2-yl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120823495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).