1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone

C18H29N5O — CID 97076394

IUPAC1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone
SMILESO=C(Cn1cc(C2CC2)nn1)N1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C18H29N5O/c24-18(14-23-13-17(19-20-23)15-7-8-15)22-11-5-6-16(12-22)21-9-3-1-2-4-10-21/h13,15-16H,1-12,14H2/t16-/m0/s1
InChIKeyQLJFPYPWIZPZDV-INIZCTEOSA-N
MW331.46 g/mol
LogP2.02
Rot. Bonds4

About 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone

1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone (PubChem CID 97076394) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone
PubChem CID97076394
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone
SMILESO=C(Cn1cc(C2CC2)nn1)N1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C18H29N5O/c24-18(14-23-13-17(19-20-23)15-7-8-15)22-11-5-6-16(12-22)21-9-3-1-2-4-10-21/h13,15-16H,1-12,14H2/t16-/m0/s1
InChIKeyQLJFPYPWIZPZDV-INIZCTEOSA-N
XLogP2.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone with MolForge

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Related Compounds

(2R)-1-[2-(4-cyclopropyltriazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371665
2-[4-(aminomethyl)triazol-1-yl]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 115459483
3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
CID 95616217
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289739
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
1-(4-cyclohexyltriazol-1-yl)-3,3-dimethylbutan-2-one
CID 140927533
[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
CID 146153493
4-methyl-3-[2-oxo-2-(3-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-1,3-thiazol-2-one
CID 86823313
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone?
The IUPAC name of 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone (CID 97076394) is 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone is O=C(Cn1cc(C2CC2)nn1)N1CCC[C@H](N2CCCCCC2)C1.
What is the InChIKey of 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone?
The InChIKey is QLJFPYPWIZPZDV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N5O/c24-18(14-23-13-17(19-20-23)15-7-8-15)22-11-5-6-16(12-22)21-9-3-1-2-4-10-21/h13,15-16H,1-12,14H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone?
1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone has a molecular weight of 331.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone is sourced from PubChem (CID 97076394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).