(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C18H25N5O2 — CID 97351533

IUPAC(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCCOCCNC(=O)N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H25N5O2/c1-2-25-12-10-19-18(24)23-11-6-9-15(13-23)17-20-16(21-22-17)14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,24)(H,20,21,22)/t15-/m0/s1
InChIKeyBJEYTHVVROMBIS-HNNXBMFYSA-N
MW343.43 g/mol
LogP2.40
Rot. Bonds6

About (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 97351533) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID97351533
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESCCOCCNC(=O)N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C18H25N5O2/c1-2-25-12-10-19-18(24)23-11-6-9-15(13-23)17-20-16(21-22-17)14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,24)(H,20,21,22)/t15-/m0/s1
InChIKeyBJEYTHVVROMBIS-HNNXBMFYSA-N
XLogP2.40
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
2-ethoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
CID 75517382
N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 126783649
2-phenyl-1-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 95111045
(5-ethyl-4-methylthiophen-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75447707
2-phenyl-1-[3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192244
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95157984
[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 84598035
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 53192172
(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120955496
[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-(3-ethoxypiperidin-1-yl)methanone
CID 71863575
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 97351533) is (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is CCOCCNC(=O)N1CCC[C@H](c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is BJEYTHVVROMBIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-2-25-12-10-19-18(24)23-11-6-9-15(13-23)17-20-16(21-22-17)14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,19,24)(H,20,21,22)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
(3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-ethoxyethyl)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 97351533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).