[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

C56H72BrN10O8PS3 — CID 160588720

IUPAC[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
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2.O=C(CBr)c1ccc2c(c1)OCCO2.P
InChIInChI=1S/C27H31N5O4S.C19H29N5OS2.C10H9BrO3.H3P/c28-26-25(24(33)18-1-6-22-23(17-18)36-16-15-35-22)37-27(30-26)29-19-2-4-20(5-3-19)31-9-7-21(8-10-31)32-11-13-34-14-12-32;1-2-27-18(20)22-19(26)21-15-3-5-16(6-4-15)23-9-7-17(8-10-23)24-11-13-25-14-12-24;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h1-6,17,21H,7-16,28H2,(H,29,30);3-6,17H,2,7-14H2,1H3,(H3,20,21,22,26);1-2,5H,3-4,6H2;1H3
InChIKeyRCSPXERYTDOVTF-UHFFFAOYSA-N
MW1220.33 g/mol
LogP8.62
Rot. Bonds12

About [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

[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 (PubChem CID 160588720) has the molecular formula C56H72BrN10O8PS3 and a molecular weight of 1220.33 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160588720
Molecular FormulaC56H72BrN10O8PS3
Molecular Weight1220.33 g/mol
Exact Mass1218.36
IUPAC Name[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
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2.O=C(CBr)c1ccc2c(c1)OCCO2.P
InChIInChI=1S/C27H31N5O4S.C19H29N5OS2.C10H9BrO3.H3P/c28-26-25(24(33)18-1-6-22-23(17-18)36-16-15-35-22)37-27(30-26)29-19-2-4-20(5-3-19)31-9-7-21(8-10-31)32-11-13-34-14-12-32;1-2-27-18(20)22-19(26)21-15-3-5-16(6-4-15)23-9-7-17(8-10-23)24-11-13-25-14-12-24;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h1-6,17,21H,7-16,28H2,(H,29,30);3-6,17H,2,7-14H2,1H3,(H3,20,21,22,26);1-2,5H,3-4,6H2;1H3
InChIKeyRCSPXERYTDOVTF-UHFFFAOYSA-N
XLogP8.62
TPSA203.83 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.33
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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]-(3-hydroxyphenyl)methanone;2-bromo-1-(3-hydroxyphenyl)ethanone;ethyl N'-[[4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]carbamothioyl]carbamimidothioate;phosphane
CID 160603428
[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-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-(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-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-morpholin-4-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 11613326
[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-[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
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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;propane
CID 143125209
[4-amino-2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10206739

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1.Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)sc1C(=O)c1ccc2c(c1)OCCO2.O=C(CBr)c1ccc2c(c1)OCCO2.P.
What is the InChIKey of [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?
The InChIKey is RCSPXERYTDOVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S.C19H29N5OS2.C10H9BrO3.H3P/c28-26-25(24(33)18-1-6-22-23(17-18)36-16-15-35-22)37-27(30-26)29-19-2-4-20(5-3-19)31-9-7-21(8-10-31)32-11-13-34-14-12-32;1-2-27-18(20)22-19(26)21-15-3-5-16(6-4-15)23-9-7-17(8-10-23)24-11-13-25-14-12-24;11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9;/h1-6,17,21H,7-16,28H2,(H,29,30);3-6,17H,2,7-14H2,1H3,(H3,20,21,22,26);1-2,5H,3-4,6H2;1H3.
What are the key properties of [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?
[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 has a molecular weight of 1220.33 g/mol, XLogP of 8.62, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160588720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).