(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

C20H27N5O — CID 164633804

IUPAC(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESO=C(NCCN1CCCC1)[C@@H]1CCCCc2nnc(-c3ccccc3)n21
InChIInChI=1S/C20H27N5O/c26-20(21-12-15-24-13-6-7-14-24)17-10-4-5-11-18-22-23-19(25(17)18)16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-15H2,(H,21,26)/t17-/m0/s1
InChIKeyFNDVDFDHKAKSMC-KRWDZBQOSA-N
MW353.47 g/mol
LogP2.42
Rot. Bonds5

About (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide

(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (PubChem CID 164633804) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
PubChem CID164633804
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
SMILESO=C(NCCN1CCCC1)[C@@H]1CCCCc2nnc(-c3ccccc3)n21
InChIInChI=1S/C20H27N5O/c26-20(21-12-15-24-13-6-7-14-24)17-10-4-5-11-18-22-23-19(25(17)18)16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-15H2,(H,21,26)/t17-/m0/s1
InChIKeyFNDVDFDHKAKSMC-KRWDZBQOSA-N
XLogP2.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide with MolForge

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Related Compounds

3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide
CID 110203793
3-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxamide
CID 134796102
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]cyclopentanecarboxamide
CID 121078383
2,2-diphenyl-N-(2-piperidin-1-ylethyl)cyclopropane-1-carboxamide
CID 171979462
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117149418
N-(2-morpholin-4-ylethyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 35994381
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-4-carboxamide
CID 51077897
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)butanamide
CID 3950732
N-(2-morpholin-4-ylethyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717787
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812

Frequently Asked Questions

What is the IUPAC name of (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The IUPAC name of (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide (CID 164633804) is (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide.
What is the SMILES notation for (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The canonical SMILES for (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is O=C(NCCN1CCCC1)[C@@H]1CCCCc2nnc(-c3ccccc3)n21.
What is the InChIKey of (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
The InChIKey is FNDVDFDHKAKSMC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O/c26-20(21-12-15-24-13-6-7-14-24)17-10-4-5-11-18-22-23-19(25(17)18)16-8-2-1-3-9-16/h1-3,8-9,17H,4-7,10-15H2,(H,21,26)/t17-/m0/s1.
What are the key properties of (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide?
(5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-5-carboxamide is sourced from PubChem (CID 164633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).