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

C19H29F2N7O2S — CID 143096068

IUPACO-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
SMILESCOC(=S)NC/C(N)=C/N(N)c1cc(F)c(N2CCN(C(=O)CN(C)C)CC2)c(F)c1
InChIInChI=1S/C19H29F2N7O2S/c1-25(2)12-17(29)26-4-6-27(7-5-26)18-15(20)8-14(9-16(18)21)28(23)11-13(22)10-24-19(31)30-3/h8-9,11H,4-7,10,12,22-23H2,1-3H3,(H,24,31)/b13-11-
InChIKeyDFEKJAGZZFEDFF-QBFSEMIESA-N
MW457.55 g/mol
LogP0.18
Rot. Bonds7

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

O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate (PubChem CID 143096068) has the molecular formula C19H29F2N7O2S and a molecular weight of 457.55 g/mol. Its IUPAC name is O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
PubChem CID143096068
Molecular FormulaC19H29F2N7O2S
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC NameO-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate
SMILESCOC(=S)NC/C(N)=C/N(N)c1cc(F)c(N2CCN(C(=O)CN(C)C)CC2)c(F)c1
InChIInChI=1S/C19H29F2N7O2S/c1-25(2)12-17(29)26-4-6-27(7-5-26)18-15(20)8-14(9-16(18)21)28(23)11-13(22)10-24-19(31)30-3/h8-9,11H,4-7,10,12,22-23H2,1-3H3,(H,24,31)/b13-11-
InChIKeyDFEKJAGZZFEDFF-QBFSEMIESA-N
XLogP0.18
TPSA103.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 50.18
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': '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

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
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
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
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
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(methoxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
CID 143030687
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
[4-[4-[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]-2,6-difluorophenyl]piperazin-1-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanone
CID 143096222
O-methyl N-[[1-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]triazol-4-yl]methyl]carbamothioate
CID 11270246
N-[3-[3,5-difluoro-N-formyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]anilino]-2-methoxypropyl]butanamide
CID 143999517
O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 90984982
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate?
The IUPAC name of 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) is O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate.
What is the SMILES notation for O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate?
The canonical SMILES for O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate is COC(=S)NC/C(N)=C/N(N)c1cc(F)c(N2CCN(C(=O)CN(C)C)CC2)c(F)c1.
What is the InChIKey of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate?
The InChIKey is DFEKJAGZZFEDFF-QBFSEMIESA-N. The full InChI is InChI=1S/C19H29F2N7O2S/c1-25(2)12-17(29)26-4-6-27(7-5-26)18-15(20)8-14(9-16(18)21)28(23)11-13(22)10-24-19(31)30-3/h8-9,11H,4-7,10,12,22-23H2,1-3H3,(H,24,31)/b13-11-.
What are the key properties of O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate?
O-methyl N-[(Z)-2-amino-3-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate has a molecular weight of 457.55 g/mol, XLogP of 0.18, 7 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-[N-amino-4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3,5-difluoroanilino]prop-2-enyl]carbamothioate is sourced from PubChem (CID 143096068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).