(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C18H24N4OS — CID 51078925

IUPAC(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCC1CCc2sc(C(=O)N3CCC(c4nncn4C)CC3)cc2C1
InChIInChI=1S/C18H24N4OS/c1-12-3-4-15-14(9-12)10-16(24-15)18(23)22-7-5-13(6-8-22)17-20-19-11-21(17)2/h10-13H,3-9H2,1-2H3
InChIKeyMSPGDXLAIQGXMB-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.02
Rot. Bonds2

About (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 51078925) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID51078925
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCC1CCc2sc(C(=O)N3CCC(c4nncn4C)CC3)cc2C1
InChIInChI=1S/C18H24N4OS/c1-12-3-4-15-14(9-12)10-16(24-15)18(23)22-7-5-13(6-8-22)17-20-19-11-21(17)2/h10-13H,3-9H2,1-2H3
InChIKeyMSPGDXLAIQGXMB-UHFFFAOYSA-N
XLogP3.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 17250068
(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
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
2-cyclopentyl-1-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 43057752
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 72931187
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 97116461
(3-hydroxypiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43391538
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (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) is (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CC1CCc2sc(C(=O)N3CCC(c4nncn4C)CC3)cc2C1.
What is the InChIKey of (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is MSPGDXLAIQGXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12-3-4-15-14(9-12)10-16(24-15)18(23)22-7-5-13(6-8-22)17-20-19-11-21(17)2/h10-13H,3-9H2,1-2H3.
What are the key properties of (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 344.48 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 51078925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).