[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C21H26N6OS — CID 86935515

IUPAC[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCCC(c3nncn3C(C)C)C2)c1
InChIInChI=1S/C21H26N6OS/c1-15(2)27-14-23-24-19(27)17-7-5-10-25(13-17)20(28)16-6-4-8-18(12-16)26-11-9-22-21(26)29-3/h4,6,8-9,11-12,14-15,17H,5,7,10,13H2,1-3H3
InChIKeyQMWAXRXNEJTUEZ-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.79
Rot. Bonds5

About [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 86935515) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID86935515
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCSc1nccn1-c1cccc(C(=O)N2CCCC(c3nncn3C(C)C)C2)c1
InChIInChI=1S/C21H26N6OS/c1-15(2)27-14-23-24-19(27)17-7-5-10-25(13-17)20(28)16-6-4-8-18(12-16)26-11-9-22-21(26)29-3/h4,6,8-9,11-12,14-15,17H,5,7,10,13H2,1-3H3
InChIKeyQMWAXRXNEJTUEZ-UHFFFAOYSA-N
XLogP3.79
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(5-methyltetrazol-1-yl)phenyl]-[(3R)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 97281209
(2,5-difluorophenyl)-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 97019126
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55822246
[4-(1H-indol-3-yl)piperidin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 55823602
(4-fluoro-3-methylphenyl)-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 72881750
(2-bromo-4-pyridinyl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 103754456
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[3-(2-methylsulfanylimidazol-1-yl)phenyl]methanone
CID 46492104
(2S,3S)-2-amino-3-methyl-1-[(3S)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 124684102
(2R,3S)-2-amino-3-methyl-1-[(3R)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pentan-1-one
CID 124684418
2-methyl-5-[1-(3-methylbenzoyl)piperidin-3-yl]-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541151
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
[4-(2-methylsulfanylimidazol-1-yl)phenyl]-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 97201601

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 86935515) is [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CSc1nccn1-c1cccc(C(=O)N2CCCC(c3nncn3C(C)C)C2)c1.
What is the InChIKey of [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is QMWAXRXNEJTUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-15(2)27-14-23-24-19(27)17-7-5-10-25(13-17)20(28)16-6-4-8-18(12-16)26-11-9-22-21(26)29-3/h4,6,8-9,11-12,14-15,17H,5,7,10,13H2,1-3H3.
What are the key properties of [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
[3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 410.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylsulfanylimidazol-1-yl)phenyl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 86935515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).