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

C20H28ClN5OS — CID 120823597

IUPAC(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCC1CCc2sc(C(=O)N3CCC(c4nnc5n4CCNC5)CC3)cc2C1.Cl
InChIInChI=1S/C20H27N5OS.ClH/c1-13-2-3-16-15(10-13)11-17(27-16)20(26)24-7-4-14(5-8-24)19-23-22-18-12-21-6-9-25(18)19;/h11,13-14,21H,2-10,12H2,1H3;1H
InChIKeyNEQYGNRLPHBWFH-UHFFFAOYSA-N
MW422.00 g/mol
LogP3.01
Rot. Bonds2

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

(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 120823597) has the molecular formula C20H28ClN5OS and a molecular weight of 422.00 g/mol. Its IUPAC name is (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120823597
Molecular FormulaC20H28ClN5OS
Molecular Weight422.00 g/mol
Exact Mass421.17
IUPAC Name(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCC1CCc2sc(C(=O)N3CCC(c4nnc5n4CCNC5)CC3)cc2C1.Cl
InChIInChI=1S/C20H27N5OS.ClH/c1-13-2-3-16-15(10-13)11-17(27-16)20(26)24-7-4-14(5-8-24)19-23-22-18-12-21-6-9-25(18)19;/h11,13-14,21H,2-10,12H2,1H3;1H
InChIKeyNEQYGNRLPHBWFH-UHFFFAOYSA-N
XLogP3.01
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.00
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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

(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 51078925
(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
[3-(dimethylamino)phenyl]-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone
CID 120823752
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-thieno[3,2-b]furan-5-ylmethanone
CID 154833972
(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(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
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120823741
(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
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823268
N-[3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidine-1-carbonyl]phenyl]cyclopropanecarboxamide;hydrochloride
CID 120823779
(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
(7-methyl-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824207

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (CID 120823597) is (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is CC1CCc2sc(C(=O)N3CCC(c4nnc5n4CCNC5)CC3)cc2C1.Cl.
What is the InChIKey of (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 NEQYGNRLPHBWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS.ClH/c1-13-2-3-16-15(10-13)11-17(27-16)20(26)24-7-4-14(5-8-24)19-23-22-18-12-21-6-9-25(18)19;/h11,13-14,21H,2-10,12H2,1H3;1H.
What are the key properties of (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 422.00 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-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 120823597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).