(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C21H24N4OS — CID 75447707

IUPAC(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)cc1C
InChIInChI=1S/C21H24N4OS/c1-3-17-14(2)12-18(27-17)21(26)25-11-7-10-16(13-25)20-22-19(23-24-20)15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3,(H,22,23,24)
InChIKeyXSMWBQRXHZGKPN-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.42
Rot. Bonds4

About (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 75447707) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID75447707
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCCc1sc(C(=O)N2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)cc1C
InChIInChI=1S/C21H24N4OS/c1-3-17-14(2)12-18(27-17)21(26)25-11-7-10-16(13-25)20-22-19(23-24-20)15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3,(H,22,23,24)
InChIKeyXSMWBQRXHZGKPN-UHFFFAOYSA-N
XLogP4.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-ethyl-4-methylthiophen-2-yl)methanone
CID 9223943
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
2-ethoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 75517382
(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97351533
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
5-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]thiophene-2-carboxamide
CID 136522646
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120955496

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 75447707) is (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is CCc1sc(C(=O)N2CCCC(c3nc(-c4ccccc4)n[nH]3)C2)cc1C.
What is the InChIKey of (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is XSMWBQRXHZGKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-3-17-14(2)12-18(27-17)21(26)25-11-7-10-16(13-25)20-22-19(23-24-20)15-8-5-4-6-9-15/h4-6,8-9,12,16H,3,7,10-11,13H2,1-2H3,(H,22,23,24).
What are the key properties of (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 380.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 75447707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).