[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate

C53H66BrN8O4PS3 — CID 159572735

IUPAC[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESC[C@H](COc1ccc(NC(=S)N=C(N)SCP)cc1)N1CCCC1.C[C@H](COc1ccc(Nc2nc(N)c(C(=O)c3cccc(C4CC4)c3)s2)cc1)N1CCCC1.O=C(CBr)c1cccc(C2CC2)c1
InChIInChI=1S/C26H30N4O2S.C16H25N4OPS2.C11H11BrO/c1-17(30-13-2-3-14-30)16-32-22-11-9-21(10-12-22)28-26-29-25(27)24(33-26)23(31)20-6-4-5-19(15-20)18-7-8-18;1-12(20-8-2-3-9-20)10-21-14-6-4-13(5-7-14)18-16(23)19-15(17)24-11-22;12-7-11(13)10-3-1-2-9(6-10)8-4-5-8/h4-6,9-12,15,17-18H,2-3,7-8,13-14,16,27H2,1H3,(H,28,29);4-7,12H,2-3,8-11,22H2,1H3,(H3,17,18,19,23);1-3,6,8H,4-5,7H2/t17-;12-;/m11./s1
InChIKeyMIAHTOQHRLMLAJ-VHVFSJPRSA-N
MW1086.24 g/mol
LogP11.71
Rot. Bonds18

About [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate

[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate (PubChem CID 159572735) has the molecular formula C53H66BrN8O4PS3 and a molecular weight of 1086.24 g/mol. Its IUPAC name is [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate.

Molecular Properties

Compound Name[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate
PubChem CID159572735
Molecular FormulaC53H66BrN8O4PS3
Molecular Weight1086.24 g/mol
Exact Mass1084.33
IUPAC Name[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate
SMILESC[C@H](COc1ccc(NC(=S)N=C(N)SCP)cc1)N1CCCC1.C[C@H](COc1ccc(Nc2nc(N)c(C(=O)c3cccc(C4CC4)c3)s2)cc1)N1CCCC1.O=C(CBr)c1cccc(C2CC2)c1
InChIInChI=1S/C26H30N4O2S.C16H25N4OPS2.C11H11BrO/c1-17(30-13-2-3-14-30)16-32-22-11-9-21(10-12-22)28-26-29-25(27)24(33-26)23(31)20-6-4-5-19(15-20)18-7-8-18;1-12(20-8-2-3-9-20)10-21-14-6-4-13(5-7-14)18-16(23)19-15(17)24-11-22;12-7-11(13)10-3-1-2-9(6-10)8-4-5-8/h4-6,9-12,15,17-18H,2-3,7-8,13-14,16,27H2,1H3,(H,28,29);4-7,12H,2-3,8-11,22H2,1H3,(H3,17,18,19,23);1-3,6,8H,4-5,7H2/t17-;12-;/m11./s1
InChIKeyMIAHTOQHRLMLAJ-VHVFSJPRSA-N
XLogP11.71
TPSA160.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.24
LogP ≤ 511.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-ethylphenyl)methanone;2-bromo-1-(3-ethylphenyl)ethanone;phosphanylmethyl N'-[[4-[2-(dimethylamino)-2-methylpropoxy]phenyl]carbamothioyl]carbamimidothioate
CID 157094533
[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-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-(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-[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-[2-(ethylamino)ethoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone
CID 10345170
[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-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
acetic acid;[4-amino-2-(4-pyrrolidin-3-yloxyanilino)-1,3-thiazol-5-yl]-(3-methylphenyl)methanone;2-bromo-1-(3-methylphenyl)ethanone;tert-butyl 3-[4-[[amino(ethylsulfanyl)methylidene]carbamothioylamino]phenoxy]pyrrolidine-1-carboxylate;phosphane
CID 159984519
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-(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

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The IUPAC name of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate (CID 159572735) is [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate.
What is the SMILES notation for [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The canonical SMILES for [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate is C[C@H](COc1ccc(NC(=S)N=C(N)SCP)cc1)N1CCCC1.C[C@H](COc1ccc(Nc2nc(N)c(C(=O)c3cccc(C4CC4)c3)s2)cc1)N1CCCC1.O=C(CBr)c1cccc(C2CC2)c1.
What is the InChIKey of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
The InChIKey is MIAHTOQHRLMLAJ-VHVFSJPRSA-N. The full InChI is InChI=1S/C26H30N4O2S.C16H25N4OPS2.C11H11BrO/c1-17(30-13-2-3-14-30)16-32-22-11-9-21(10-12-22)28-26-29-25(27)24(33-26)23(31)20-6-4-5-19(15-20)18-7-8-18;1-12(20-8-2-3-9-20)10-21-14-6-4-13(5-7-14)18-16(23)19-15(17)24-11-22;12-7-11(13)10-3-1-2-9(6-10)8-4-5-8/h4-6,9-12,15,17-18H,2-3,7-8,13-14,16,27H2,1H3,(H,28,29);4-7,12H,2-3,8-11,22H2,1H3,(H3,17,18,19,23);1-3,6,8H,4-5,7H2/t17-;12-;/m11./s1.
What are the key properties of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate?
[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate has a molecular weight of 1086.24 g/mol, XLogP of 11.71, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-cyclopropylphenyl)methanone;2-bromo-1-(3-cyclopropylphenyl)ethanone;phosphanylmethyl N'-[[4-[(2R)-2-pyrrolidin-1-ylpropoxy]phenyl]carbamothioyl]carbamimidothioate is sourced from PubChem (CID 159572735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).