N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane

C17H27FN6O3S — CID 143030727

IUPACN-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
SMILESCOC.N/C(=C\N(N)c1ccc(N2CCN(CO)C(=O)C2)c(F)c1)CNC=S
InChIInChI=1S/C15H21FN6O2S.C2H6O/c16-13-5-12(22(18)7-11(17)6-19-9-25)1-2-14(13)20-3-4-21(10-23)15(24)8-20;1-3-2/h1-2,5,7,9,23H,3-4,6,8,10,17-18H2,(H,19,25);1-2H3/b11-7-;
InChIKeyVKNQYCKZNJNZLZ-AJULUCINSA-N
MW414.51 g/mol
LogP-0.29
Rot. Bonds7

About N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane

N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane (PubChem CID 143030727) has the molecular formula C17H27FN6O3S and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
PubChem CID143030727
Molecular FormulaC17H27FN6O3S
Molecular Weight414.51 g/mol
Exact Mass414.18
IUPAC NameN-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane
SMILESCOC.N/C(=C\N(N)c1ccc(N2CCN(CO)C(=O)C2)c(F)c1)CNC=S
InChIInChI=1S/C15H21FN6O2S.C2H6O/c16-13-5-12(22(18)7-11(17)6-19-9-25)1-2-14(13)20-3-4-21(10-23)15(24)8-20;1-3-2/h1-2,5,7,9,23H,3-4,6,8,10,17-18H2,(H,19,25);1-2H3/b11-7-;
InChIKeyVKNQYCKZNJNZLZ-AJULUCINSA-N
XLogP-0.29
TPSA120.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
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

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-ethyl N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-(3-oxopiperazin-1-yl)anilino]prop-2-enyl]carbamothioate
CID 143030674
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-[N-amino-4-[4-(2,3-dihydroxypropanoyl)piperazin-1-yl]-3-fluoroanilino]prop-2-enyl]carbamothioate
CID 143096274
N-[(Z)-2-amino-3-[N-amino-3,5-difluoro-4-[3-(hydroxymethyl)-4-oxoimidazolidin-1-yl]anilino]prop-2-enyl]acetamide
CID 143030756
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
2-[4-(4-amino-2-fluorophenyl)-2-oxopiperazin-1-yl]acetaldehyde
CID 143030729
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
[3-[2-fluoro-4-[4-[(methoxycarbothioylamino)methyl]triazol-1-yl]phenyl]-5-oxoimidazolidin-1-yl]methyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 11443342
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57290722
(5R)-3-[3-fluoro-4-[4-(2-fluoroethyl)-3-oxopiperazin-1-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54327468
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
The IUPAC name of N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane (CID 143030727) is N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane.
What is the SMILES notation for N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
The canonical SMILES for N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane is COC.N/C(=C\N(N)c1ccc(N2CCN(CO)C(=O)C2)c(F)c1)CNC=S.
What is the InChIKey of N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
The InChIKey is VKNQYCKZNJNZLZ-AJULUCINSA-N. The full InChI is InChI=1S/C15H21FN6O2S.C2H6O/c16-13-5-12(22(18)7-11(17)6-19-9-25)1-2-14(13)20-3-4-21(10-23)15(24)8-20;1-3-2/h1-2,5,7,9,23H,3-4,6,8,10,17-18H2,(H,19,25);1-2H3/b11-7-;.
What are the key properties of N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane?
N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane has a molecular weight of 414.51 g/mol, XLogP of -0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-[N-amino-3-fluoro-4-[4-(hydroxymethyl)-3-oxopiperazin-1-yl]anilino]prop-2-enyl]methanethioamide;methoxymethane is sourced from PubChem (CID 143030727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).