5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline

C18H22ClN7O — CID 142520873

IUPAC5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline
SMILES[H]/N=C/c1ccc(-c2nc(N3CCN4C(Cl)=CNC4C3)no2)cc1NC(C)C
InChIInChI=1S/C18H22ClN7O/c1-11(2)22-14-7-12(3-4-13(14)8-20)17-23-18(24-27-17)25-5-6-26-15(19)9-21-16(26)10-25/h3-4,7-9,11,16,20-22H,5-6,10H2,1-2H3/b20-8+
InChIKeyNLSHHGRUBFKWRU-DNTJNYDQSA-N
MW387.88 g/mol
LogP2.64
Rot. Bonds5

About 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline

5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline (PubChem CID 142520873) has the molecular formula C18H22ClN7O and a molecular weight of 387.88 g/mol. Its IUPAC name is 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline
PubChem CID142520873
Molecular FormulaC18H22ClN7O
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Name5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline
SMILES[H]/N=C/c1ccc(-c2nc(N3CCN4C(Cl)=CNC4C3)no2)cc1NC(C)C
InChIInChI=1S/C18H22ClN7O/c1-11(2)22-14-7-12(3-4-13(14)8-20)17-23-18(24-27-17)25-5-6-26-15(19)9-21-16(26)10-25/h3-4,7-9,11,16,20-22H,5-6,10H2,1-2H3/b20-8+
InChIKeyNLSHHGRUBFKWRU-DNTJNYDQSA-N
XLogP2.64
TPSA93.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline with MolForge

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Related Compounds

2-methanimidoyl-N-propan-2-yl-5-[3-(1-prop-1-en-2-ylazetidin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 142338052
[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-phenylmethanone
CID 142573522
2-methanimidoyl-5-[5-(1-oxa-7-azaspiro[3.5]nonan-7-yl)-1,2,4-oxadiazol-3-yl]-N-propan-2-ylaniline
CID 142337965
(2-fluorophenyl)-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 134478135
[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(1,3-oxazol-2-yl)methanone
CID 142338267
tert-butyl 3-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
CID 142338268
ethane;4-methanimidoyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 177244096
methyl 4-[3-[3-(difluoromethylamino)-4-methanimidoylphenyl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 137439726
3-cyano-N-[2-[4-[3-[4-methanimidoyl-3-(propan-2-ylamino)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-oxoethyl]benzamide
CID 134478623
(1-ethylcyclopropyl)-[4-[5-[4-methanimidoyl-3-(oxetan-3-ylamino)phenyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
CID 142520861
2-amino-1-[7-[5-[5-methanimidoyl-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 91559967
[4-[3-[[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]amino]-4-methanimidoylphenyl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444982

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline?
The IUPAC name of 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline (CID 142520873) is 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline.
What is the SMILES notation for 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline?
The canonical SMILES for 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline is [H]/N=C/c1ccc(-c2nc(N3CCN4C(Cl)=CNC4C3)no2)cc1NC(C)C.
What is the InChIKey of 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline?
The InChIKey is NLSHHGRUBFKWRU-DNTJNYDQSA-N. The full InChI is InChI=1S/C18H22ClN7O/c1-11(2)22-14-7-12(3-4-13(14)8-20)17-23-18(24-27-17)25-5-6-26-15(19)9-21-16(26)10-25/h3-4,7-9,11,16,20-22H,5-6,10H2,1-2H3/b20-8+.
What are the key properties of 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline?
5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline has a molecular weight of 387.88 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chloro-5,6,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazin-7-yl)-1,2,4-oxadiazol-5-yl]-2-methanimidoyl-N-propan-2-ylaniline is sourced from PubChem (CID 142520873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).