O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate

C23H26F2N6O4S — CID 143096362

IUPACO-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
SMILESCOC(=S)NC/C(N)=C/Nc1cc(F)c(N2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1
InChIInChI=1S/C23H26F2N6O4S/c1-35-23(36)28-14-16(26)13-27-17-11-19(24)22(20(25)12-17)30-7-5-29(6-8-30)21(32)10-15-3-2-4-18(9-15)31(33)34/h2-4,9,11-13,27H,5-8,10,14,26H2,1H3,(H,28,36)/b16-13-
InChIKeyGMKPUPJIWFLVQF-SSZFMOIBSA-N
MW520.56 g/mol
LogP2.50
Rot. Bonds8

About O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate

O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate (PubChem CID 143096362) has the molecular formula C23H26F2N6O4S and a molecular weight of 520.56 g/mol. Its IUPAC name is O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
PubChem CID143096362
Molecular FormulaC23H26F2N6O4S
Molecular Weight520.56 g/mol
Exact Mass520.17
IUPAC NameO-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
SMILESCOC(=S)NC/C(N)=C/Nc1cc(F)c(N2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1
InChIInChI=1S/C23H26F2N6O4S/c1-35-23(36)28-14-16(26)13-27-17-11-19(24)22(20(25)12-17)30-7-5-29(6-8-30)21(32)10-15-3-2-4-18(9-15)31(33)34/h2-4,9,11-13,27H,5-8,10,14,26H2,1H3,(H,28,36)/b16-13-
InChIKeyGMKPUPJIWFLVQF-SSZFMOIBSA-N
XLogP2.50
TPSA126.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)anilino]prop-2-enyl]carbamothioate;propane-1,2-diol
CID 143096299
O-methyl N-[[4-[4-[2-(3-aminophenyl)acetyl]piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 91496221
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
CID 143096068
1-[4-(2,6-difluorophenyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113081269
ethyl 2-[[1-[2-(3-nitrophenyl)acetyl]piperidine-4-carbonyl]amino]acetate
CID 75430671
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
2-(3-methoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 4878382
(E)-N-(3,5-difluoro-4-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 55835014
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
CID 104541039

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate?
The IUPAC name of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate (CID 143096362) is O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate.
What is the SMILES notation for O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate?
The canonical SMILES for O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate is COC(=S)NC/C(N)=C/Nc1cc(F)c(N2CCN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1.
What is the InChIKey of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate?
The InChIKey is GMKPUPJIWFLVQF-SSZFMOIBSA-N. The full InChI is InChI=1S/C23H26F2N6O4S/c1-35-23(36)28-14-16(26)13-27-17-11-19(24)22(20(25)12-17)30-7-5-29(6-8-30)21(32)10-15-3-2-4-18(9-15)31(33)34/h2-4,9,11-13,27H,5-8,10,14,26H2,1H3,(H,28,36)/b16-13-.
What are the key properties of O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate?
O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate has a molecular weight of 520.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[(Z)-2-amino-3-[3,5-difluoro-4-[4-[2-(3-nitrophenyl)acetyl]piperazin-1-yl]anilino]prop-2-enyl]carbamothioate is sourced from PubChem (CID 143096362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).