5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C22H20N6O — CID 130298986

IUPAC5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H20N6O/c29-22(20-25-19(26-27-20)14-15-6-2-1-3-7-15)24-17-11-10-16-8-4-5-9-18(16)28-13-12-23-21(17)28/h1-9,12-13,17H,10-11,14H2,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyCDCABXRWMLXBQS-KRWDZBQOSA-N
MW384.44 g/mol
LogP3.00
Rot. Bonds4

About 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130298986) has the molecular formula C22H20N6O and a molecular weight of 384.44 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID130298986
Molecular FormulaC22H20N6O
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccccc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C22H20N6O/c29-22(20-25-19(26-27-20)14-15-6-2-1-3-7-15)24-17-11-10-16-8-4-5-9-18(16)28-13-12-23-21(17)28/h1-9,12-13,17H,10-11,14H2,(H,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyCDCABXRWMLXBQS-KRWDZBQOSA-N
XLogP3.00
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 162696718
5-(1-cyclopentyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)-N-(2-fluorophenyl)-4H-1,2,4-triazole-3-carboxamide
CID 154685932
N-[1-[[4-(2,4,5,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 136163786
1-[3-[[4-(2,4,5,13,15-Pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-3-yl)phenyl]methylamino]propyl]pyrrolidin-2-one
CID 136163931
3-phenyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
CID 90192039
5-benzyl-N-[(4S)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130299153
5-benzyl-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130341266
5-benzyl-N-[9-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162696643
1-[(2,6-dichlorophenyl)methyl]-N-(5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl)-1,2,4-triazole-3-carboxamide
CID 162696656
5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide
CID 162696657
5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162696661
5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 162696662

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130298986) is 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2ccccc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CDCABXRWMLXBQS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20N6O/c29-22(20-25-19(26-27-20)14-15-6-2-1-3-7-15)24-17-11-10-16-8-4-5-9-18(16)28-13-12-23-21(17)28/h1-9,12-13,17H,10-11,14H2,(H,24,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 384.44 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4S)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130298986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).