(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone

C26H31N5O — CID 25384050

IUPAC(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone
SMILESO=C([C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C26H31N5O/c32-26(30-16-7-3-8-17-30)24(20-11-4-1-5-12-20)27-22-14-10-13-21(19-22)25-29-28-23-15-6-2-9-18-31(23)25/h1,4-5,10-14,19,24,27H,2-3,6-9,15-18H2/t24-/m0/s1
InChIKeyWQKUFOHAKRYIIU-DEOSSOPVSA-N
MW429.57 g/mol
LogP4.84
Rot. Bonds5

About (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone

(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone (PubChem CID 25384050) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone.

Molecular Properties

Compound Name(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone
PubChem CID25384050
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone
SMILESO=C([C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C26H31N5O/c32-26(30-16-7-3-8-17-30)24(20-11-4-1-5-12-20)27-22-14-10-13-21(19-22)25-29-28-23-15-6-2-9-18-31(23)25/h1,4-5,10-14,19,24,27H,2-3,6-9,15-18H2/t24-/m0/s1
InChIKeyWQKUFOHAKRYIIU-DEOSSOPVSA-N
XLogP4.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
2-phenyl-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 43000126
2-(diethylamino)-2-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 56538244
3-[[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]amino]benzamide
CID 94819637
N-[1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]propan-2-yl]benzamide
CID 18273350
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 40917466
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopropanecarboxamide
CID 91664140
(2R)-2-phenylsulfanyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 9344246
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119266725

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone?
The IUPAC name of (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone (CID 25384050) is (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone.
What is the SMILES notation for (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone?
The canonical SMILES for (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone is O=C([C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1)N1CCCCC1.
What is the InChIKey of (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone?
The InChIKey is WQKUFOHAKRYIIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N5O/c32-26(30-16-7-3-8-17-30)24(20-11-4-1-5-12-20)27-22-14-10-13-21(19-22)25-29-28-23-15-6-2-9-18-31(23)25/h1,4-5,10-14,19,24,27H,2-3,6-9,15-18H2/t24-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone?
(2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone has a molecular weight of 429.57 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-piperidin-1-yl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]ethanone is sourced from PubChem (CID 25384050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).