[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate

C50H59BrF2N8O4S2 — CID 157395795

IUPAC[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N=C=S)cc2)CC1.CCNC1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.O=C(CBr)c1cccc(F)c1
InChIInChI=1S/C23H26FN5OS.C19H27N3O2S.C8H6BrFO/c1-2-26-17-10-12-29(13-11-17)19-8-6-18(7-9-19)27-23-28-22(25)21(31-23)20(30)15-4-3-5-16(24)14-15;1-5-22(18(23)24-19(2,3)4)17-10-12-21(13-11-17)16-8-6-15(7-9-16)20-14-25;9-5-8(11)6-2-1-3-7(10)4-6/h3-9,14,17,26H,2,10-13,25H2,1H3,(H,27,28);6-9,17H,5,10-13H2,1-4H3;1-4H,5H2
InChIKeyBMOCWWMBBHCVJR-UHFFFAOYSA-N
MW1018.11 g/mol
LogP11.47
Rot. Bonds13

About [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate

[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate (PubChem CID 157395795) has the molecular formula C50H59BrF2N8O4S2 and a molecular weight of 1018.11 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
PubChem CID157395795
Molecular FormulaC50H59BrF2N8O4S2
Molecular Weight1018.11 g/mol
Exact Mass1016.33
IUPAC Name[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate
SMILESCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N=C=S)cc2)CC1.CCNC1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.O=C(CBr)c1cccc(F)c1
InChIInChI=1S/C23H26FN5OS.C19H27N3O2S.C8H6BrFO/c1-2-26-17-10-12-29(13-11-17)19-8-6-18(7-9-19)27-23-28-22(25)21(31-23)20(30)15-4-3-5-16(24)14-15;1-5-22(18(23)24-19(2,3)4)17-10-12-21(13-11-17)16-8-6-15(7-9-16)20-14-25;9-5-8(11)6-2-1-3-7(10)4-6/h3-9,14,17,26H,2,10-13,25H2,1H3,(H,27,28);6-9,17H,5,10-13H2,1-4H3;1-4H,5H2
InChIKeyBMOCWWMBBHCVJR-UHFFFAOYSA-N
XLogP11.47
TPSA145.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.11
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[4-Amino-5-(3-fluorobenzoyl)-2-thiazolyl]amino]phenyl]-1-piperazinecarboxylic acid, 1,1-dimethylethyl ester
CID 10117654
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-(1-benzylpiperidin-4-yl)benzamide
CID 10143862
[4-Amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 11305223
[4-Amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
CID 11547799
[4-Amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
CID 11568364
[4-Amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-difluorophenyl)methanone
CID 11568764
[4-Amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(4-fluorophenyl)methanone
CID 11576592
[4-Amino-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11598489
[4-Amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 11626324
[4-Amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106
Tert-butyl 4-[4-[[4-amino-5-(2,4,6-trifluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 18521869
Tert-butyl 4-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 18521886

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
The IUPAC name of [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate (CID 157395795) is [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate is CCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N=C=S)cc2)CC1.CCNC1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cccc(F)c4)s3)cc2)CC1.O=C(CBr)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
The InChIKey is BMOCWWMBBHCVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5OS.C19H27N3O2S.C8H6BrFO/c1-2-26-17-10-12-29(13-11-17)19-8-6-18(7-9-19)27-23-28-22(25)21(31-23)20(30)15-4-3-5-16(24)14-15;1-5-22(18(23)24-19(2,3)4)17-10-12-21(13-11-17)16-8-6-15(7-9-16)20-14-25;9-5-8(11)6-2-1-3-7(10)4-6/h3-9,14,17,26H,2,10-13,25H2,1H3,(H,27,28);6-9,17H,5,10-13H2,1-4H3;1-4H,5H2.
What are the key properties of [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate?
[4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate has a molecular weight of 1018.11 g/mol, XLogP of 11.47, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(ethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone;2-bromo-1-(3-fluorophenyl)ethanone;tert-butyl N-ethyl-N-[1-(4-isothiocyanatophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 157395795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).