[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

C48H58BrF2N10O6PS3 — CID 161233068

IUPAC[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCN(C)CC2)c(F)c1.CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2F)CC1.O=C(CBr)c1ccc2c(c1)OCCO2.P
InChIInChI=1S/C23H24FN5O3S.C15H22FN5S2.C10H9BrO3.H3P/c1-28-6-8-29(9-7-28)17-4-3-15(13-16(17)24)26-23-27-22(25)21(33-23)20(30)14-2-5-18-19(12-14)32-11-10-31-18;1-3-23-14(17)19-15(22)18-11-4-5-13(12(16)10-11)21-8-6-20(2)7-9-21;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h2-5,12-13H,6-11,25H2,1H3,(H,26,27);4-5,10H,3,6-9H2,1-2H3,(H3,17,18,19,22);1-2,5H,3-4,6H2;1H3
InChIKeyUYZYOCKIPLDPGQ-UHFFFAOYSA-N
MW1116.13 g/mol
LogP7.80
Rot. Bonds10

About [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane

[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (PubChem CID 161233068) has the molecular formula C48H58BrF2N10O6PS3 and a molecular weight of 1116.13 g/mol. Its IUPAC name is [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.

Molecular Properties

Compound Name[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
PubChem CID161233068
Molecular FormulaC48H58BrF2N10O6PS3
Molecular Weight1116.13 g/mol
Exact Mass1114.26
IUPAC Name[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCN(C)CC2)c(F)c1.CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2F)CC1.O=C(CBr)c1ccc2c(c1)OCCO2.P
InChIInChI=1S/C23H24FN5O3S.C15H22FN5S2.C10H9BrO3.H3P/c1-28-6-8-29(9-7-28)17-4-3-15(13-16(17)24)26-23-27-22(25)21(33-23)20(30)14-2-5-18-19(12-14)32-11-10-31-18;1-3-23-14(17)19-15(22)18-11-4-5-13(12(16)10-11)21-8-6-20(2)7-9-21;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h2-5,12-13H,6-11,25H2,1H3,(H,26,27);4-5,10H,3,6-9H2,1-2H3,(H3,17,18,19,22);1-2,5H,3-4,6H2;1H3
InChIKeyUYZYOCKIPLDPGQ-UHFFFAOYSA-N
XLogP7.80
TPSA185.37 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.13
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 159026856
[4-amino-2-[4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160588720
[4-amino-2-[4-[(2R)-2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-ethyl-4-fluorophenyl)methanone;2-bromo-1-(3-ethyl-4-fluorophenyl)ethanone;ethyl N'-[[4-[(2R)-2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159693098
[4-amino-2-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]carbamothioyl]carbamimidothioate;methane;phosphane
CID 159327685
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 162174624
4-[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 158233010
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 161171301
[4-amino-2-[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-hydroxyphenyl)methanone;2-bromo-1-(4-hydroxyphenyl)ethanone;ethyl N'-[[4-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160554660
4-[4-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazole-5-carbonyl]benzonitrile;4-(2-bromoacetyl)benzonitrile;ethyl N'-[[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160753175
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
[4-amino-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-methoxy-3-nitrophenyl)methanone;2-bromo-1-(4-methoxy-3-nitrophenyl)ethanone;ethyl N'-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 162007420
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;methane
CID 142153960

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
The IUPAC name of [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane (CID 161233068) is [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane.
What is the SMILES notation for [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
The canonical SMILES for [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is CCSC(N)=NC(=S)Nc1ccc(N2CCN(C)CC2)c(F)c1.CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccc5c(c4)OCCO5)s3)cc2F)CC1.O=C(CBr)c1ccc2c(c1)OCCO2.P.
What is the InChIKey of [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
The InChIKey is UYZYOCKIPLDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3S.C15H22FN5S2.C10H9BrO3.H3P/c1-28-6-8-29(9-7-28)17-4-3-15(13-16(17)24)26-23-27-22(25)21(33-23)20(30)14-2-5-18-19(12-14)32-11-10-31-18;1-3-23-14(17)19-15(22)18-11-4-5-13(12(16)10-11)21-8-6-20(2)7-9-21;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h2-5,12-13H,6-11,25H2,1H3,(H,26,27);4-5,10H,3,6-9H2,1-2H3,(H3,17,18,19,22);1-2,5H,3-4,6H2;1H3.
What are the key properties of [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane?
[4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane has a molecular weight of 1116.13 g/mol, XLogP of 7.80, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;ethyl N'-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane is sourced from PubChem (CID 161233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).