2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide

C18H19ClF2N6O4S — CID 123487427

IUPAC2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide
SMILES[H]/N=C/C(=C(Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2nc(C)no2)CC1
InChIInChI=1S/C18H19ClF2N6O4S/c1-11-23-16(31-25-11)10-32(29,30)27-4-2-26(3-5-27)15(9-22)17(19)18(28)24-14-7-12(20)6-13(21)8-14/h6-9,22H,2-5,10H2,1H3,(H,24,28)/b17-15?,22-9+
InChIKeyNSPKUYUQVBNAAZ-YMEOSBPFSA-N
MW488.90 g/mol
LogP1.84
Rot. Bonds7

About 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide

2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide (PubChem CID 123487427) has the molecular formula C18H19ClF2N6O4S and a molecular weight of 488.90 g/mol. Its IUPAC name is 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

Compound Name2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide
PubChem CID123487427
Molecular FormulaC18H19ClF2N6O4S
Molecular Weight488.90 g/mol
Exact Mass488.08
IUPAC Name2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide
SMILES[H]/N=C/C(=C(Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2nc(C)no2)CC1
InChIInChI=1S/C18H19ClF2N6O4S/c1-11-23-16(31-25-11)10-32(29,30)27-4-2-26(3-5-27)15(9-22)17(19)18(28)24-14-7-12(20)6-13(21)8-14/h6-9,22H,2-5,10H2,1H3,(H,24,28)/b17-15?,22-9+
InChIKeyNSPKUYUQVBNAAZ-YMEOSBPFSA-N
XLogP1.84
TPSA132.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate
CID 88858002
(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 88857961
(Z)-3-(4-benzylsulfonylpiperazin-1-yl)-N-(3,5-difluorophenyl)-2-[2-[1-(fluoromethyl)cyclopropyl]ethoxy]-4-iminobut-2-enamide;2-[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]ethanol;(Z)-2-chloro-N-(3,5-difluorophenyl)-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide;methane
CID 159732574
(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
CID 145478721
(Z)-N-(3,5-difluorophenyl)-4-imino-2-[[1-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopropyl]methoxy]-3-(4-methylpiperazin-1-yl)but-2-enamide
CID 88857952
(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478799
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
N-(2,4-dichlorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxamide
CID 87013030
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50753236
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 55713045
(Z)-2-(2,3-dihydro-1H-inden-2-yloxy)-4-imino-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-phenylbut-2-enamide
CID 145478979

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide?
The IUPAC name of 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide (CID 123487427) is 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide.
What is the SMILES notation for 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide?
The canonical SMILES for 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide is [H]/N=C/C(=C(Cl)C(=O)Nc1cc(F)cc(F)c1)N1CCN(S(=O)(=O)Cc2nc(C)no2)CC1.
What is the InChIKey of 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide?
The InChIKey is NSPKUYUQVBNAAZ-YMEOSBPFSA-N. The full InChI is InChI=1S/C18H19ClF2N6O4S/c1-11-23-16(31-25-11)10-32(29,30)27-4-2-26(3-5-27)15(9-22)17(19)18(28)24-14-7-12(20)6-13(21)8-14/h6-9,22H,2-5,10H2,1H3,(H,24,28)/b17-15?,22-9+.
What are the key properties of 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide?
2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide has a molecular weight of 488.90 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 123487427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).