(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide

C17H23N5O2 — CID 94366754

IUPAC(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C17H23N5O2/c1-2-9-18-17(24)13-6-5-10-21(11-13)16(23)12-22-15-8-4-3-7-14(15)19-20-22/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,24)/t13-/m0/s1
InChIKeyJVOQUFODRSGROL-ZDUSSCGKSA-N
MW329.40 g/mol
LogP1.20
Rot. Bonds5

About (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide

(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide (PubChem CID 94366754) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
PubChem CID94366754
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
SMILESCCCNC(=O)[C@H]1CCCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C17H23N5O2/c1-2-9-18-17(24)13-6-5-10-21(11-13)16(23)12-22-15-8-4-3-7-14(15)19-20-22/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,24)/t13-/m0/s1
InChIKeyJVOQUFODRSGROL-ZDUSSCGKSA-N
XLogP1.20
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 92633431
N-[2-[(2R)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]cyclopentanecarboxamide
CID 92632158
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
2-(benzotriazol-1-yl)-1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95341017
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
1-(2-benzhydryloxyacetyl)-N-propylpiperidine-3-carboxamide
CID 49403155
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 46542392
2-(benzotriazol-1-yl)-1-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 124958322
1-(3-aminopropanoyl)-N-propylpiperidine-3-carboxamide;hydrochloride
CID 119311754
N-[3-(1-methylbenzimidazol-2-yl)propyl]-1-propanoylpiperidine-3-carboxamide
CID 72904958
N-(2-aminoethyl)-1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-3-carboxamide
CID 119479856

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide (CID 94366754) is (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide is CCCNC(=O)[C@H]1CCCN(C(=O)Cn2nnc3ccccc32)C1.
What is the InChIKey of (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide?
The InChIKey is JVOQUFODRSGROL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-2-9-18-17(24)13-6-5-10-21(11-13)16(23)12-22-15-8-4-3-7-14(15)19-20-22/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,18,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide?
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 94366754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).