O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate

C18H27FN6O4S — CID 143096274

IUPACO-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
SMILESCOC(=S)NC/C(N)=C/N(N)c1ccc(N2CCN(C(=O)C(O)CO)CC2)c(F)c1
InChIInChI=1S/C18H27FN6O4S/c1-29-18(30)22-9-12(20)10-25(21)13-2-3-15(14(19)8-13)23-4-6-24(7-5-23)17(28)16(27)11-26/h2-3,8,10,16,26-27H,4-7,9,11,20-21H2,1H3,(H,22,30)/b12-10-
InChIKeyADPDZIVLNGEZHN-BENRWUELSA-N
MW442.52 g/mol
LogP-1.17
Rot. Bonds7

About O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate

O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate (PubChem CID 143096274) has the molecular formula C18H27FN6O4S and a molecular weight of 442.52 g/mol. Its IUPAC name is O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
PubChem CID143096274
Molecular FormulaC18H27FN6O4S
Molecular Weight442.52 g/mol
Exact Mass442.18
IUPAC NameO-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
SMILESCOC(=S)NC/C(N)=C/N(N)c1ccc(N2CCN(C(=O)C(O)CO)CC2)c(F)c1
InChIInChI=1S/C18H27FN6O4S/c1-29-18(30)22-9-12(20)10-25(21)13-2-3-15(14(19)8-13)23-4-6-24(7-5-23)17(28)16(27)11-26/h2-3,8,10,16,26-27H,4-7,9,11,20-21H2,1H3,(H,22,30)/b12-10-
InChIKeyADPDZIVLNGEZHN-BENRWUELSA-N
XLogP-1.17
TPSA140.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
CID 143096068
O-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate
CID 143030674
methanol;O-methyl N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]anilino]prop-2-enyl]carbamothioate
CID 143096407
N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
CID 143030727
tert-butyl 4-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]-2-fluorophenyl]-2-oxopiperazine-1-carboxylate
CID 143030717
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-[[1-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 11396422
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]acetamide
CID 143030756
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
N-[[1-[4-[4-[(2R)-2,3-dihydroxypropanoyl]piperazin-1-yl]-3,5-difluorophenyl]triazol-4-yl]methyl]acetamide
CID 143096388
O-methyl N-[[1-[4-[1-[(2S)-2,3-dihydroxypropanoyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluorophenyl]triazol-4-yl]methyl]carbamothioate
CID 143096401
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate?
The IUPAC name of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate (CID 143096274) is O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate.
What is the SMILES notation for O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate?
The canonical SMILES for O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate is COC(=S)NC/C(N)=C/N(N)c1ccc(N2CCN(C(=O)C(O)CO)CC2)c(F)c1.
What is the InChIKey of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate?
The InChIKey is ADPDZIVLNGEZHN-BENRWUELSA-N. The full InChI is InChI=1S/C18H27FN6O4S/c1-29-18(30)22-9-12(20)10-25(21)13-2-3-15(14(19)8-13)23-4-6-24(7-5-23)17(28)16(27)11-26/h2-3,8,10,16,26-27H,4-7,9,11,20-21H2,1H3,(H,22,30)/b12-10-.
What are the key properties of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate?
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate has a molecular weight of 442.52 g/mol, XLogP of -1.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate is sourced from PubChem (CID 143096274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).