[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

C54H70BrN12O8PS3 — CID 162007420

IUPAC[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
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCC3)CC2)cc1.COc1ccc(C(=O)CBr)cc1[N+](=O)[O-].COc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)cc1[N+](=O)[O-].P
InChIInChI=1S/C26H30N6O4S.C19H29N5S2.C9H8BrNO4.H3P/c1-36-22-9-4-17(16-21(22)32(34)35)23(33)24-25(27)29-26(37-24)28-18-5-7-19(8-6-18)31-14-10-20(11-15-31)30-12-2-3-13-30;1-2-26-18(20)22-19(25)21-15-5-7-16(8-6-15)24-13-9-17(10-14-24)23-11-3-4-12-23;1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14;/h4-9,16,20H,2-3,10-15,27H2,1H3,(H,28,29);5-8,17H,2-4,9-14H2,1H3,(H3,20,21,22,25);2-4H,5H2,1H3;1H3
InChIKeyYTAFDYHLKRVUSU-UHFFFAOYSA-N
MW1222.31 g/mol
LogP10.44
Rot. Bonds16

About [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

[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 (PubChem CID 162007420) has the molecular formula C54H70BrN12O8PS3 and a molecular weight of 1222.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162007420
Molecular FormulaC54H70BrN12O8PS3
Molecular Weight1222.31 g/mol
Exact Mass1220.35
IUPAC Name[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
SMILESCCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCC3)CC2)cc1.COc1ccc(C(=O)CBr)cc1[N+](=O)[O-].COc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)cc1[N+](=O)[O-].P
InChIInChI=1S/C26H30N6O4S.C19H29N5S2.C9H8BrNO4.H3P/c1-36-22-9-4-17(16-21(22)32(34)35)23(33)24-25(27)29-26(37-24)28-18-5-7-19(8-6-18)31-14-10-20(11-15-31)30-12-2-3-13-30;1-2-26-18(20)22-19(25)21-15-5-7-16(8-6-15)24-13-9-17(10-14-24)23-11-3-4-12-23;1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14;/h4-9,16,20H,2-3,10-15,27H2,1H3,(H,28,29);5-8,17H,2-4,9-14H2,1H3,(H3,20,21,22,25);2-4H,5H2,1H3;1H3
InChIKeyYTAFDYHLKRVUSU-UHFFFAOYSA-N
XLogP10.44
TPSA253.19 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.31
LogP ≤ 510.44
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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

[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-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-[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-(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-(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-[[(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-[(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-[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-amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-hydroxyphenyl)methanone
CID 11503889
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-(3-hydroxypiperidin-1-yl)piperidin-1-yl]anilino]-1,3-thiazole-5-carbonyl]benzoic acid
CID 11511961

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCSC(N)=NC(=S)Nc1ccc(N2CCC(N3CCCC3)CC2)cc1.COc1ccc(C(=O)CBr)cc1[N+](=O)[O-].COc1ccc(C(=O)c2sc(Nc3ccc(N4CCC(N5CCCC5)CC4)cc3)nc2N)cc1[N+](=O)[O-].P.
What is the InChIKey of [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?
The InChIKey is YTAFDYHLKRVUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S.C19H29N5S2.C9H8BrNO4.H3P/c1-36-22-9-4-17(16-21(22)32(34)35)23(33)24-25(27)29-26(37-24)28-18-5-7-19(8-6-18)31-14-10-20(11-15-31)30-12-2-3-13-30;1-2-26-18(20)22-19(25)21-15-5-7-16(8-6-15)24-13-9-17(10-14-24)23-11-3-4-12-23;1-15-9-3-2-6(8(12)5-10)4-7(9)11(13)14;/h4-9,16,20H,2-3,10-15,27H2,1H3,(H,28,29);5-8,17H,2-4,9-14H2,1H3,(H3,20,21,22,25);2-4H,5H2,1H3;1H3.
What are the key properties of [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?
[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 has a molecular weight of 1222.31 g/mol, XLogP of 10.44, 16 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-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 is sourced from PubChem (CID 162007420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).