[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane

C26H35FN5O2PS — CID 142154047

IUPAC[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane
SMILESCCC.COCCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)cc(P)c4)s3)cc2)CC1
InChIInChI=1S/C23H27FN5O2PS.C3H8/c1-31-11-10-28-6-8-29(9-7-28)18-4-2-17(3-5-18)26-23-27-22(25)21(33-23)20(30)15-12-16(24)14-19(32)13-15;1-3-2/h2-5,12-14H,6-11,25,32H2,1H3,(H,26,27);3H2,1-2H3
InChIKeyXRFLVJZXZJXZSC-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.52
Rot. Bonds8

About [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane

[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane (PubChem CID 142154047) has the molecular formula C26H35FN5O2PS and a molecular weight of 531.64 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane
PubChem CID142154047
Molecular FormulaC26H35FN5O2PS
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane
SMILESCCC.COCCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)cc(P)c4)s3)cc2)CC1
InChIInChI=1S/C23H27FN5O2PS.C3H8/c1-31-11-10-28-6-8-29(9-7-28)18-4-2-17(3-5-18)26-23-27-22(25)21(33-23)20(30)15-12-16(24)14-19(32)13-15;1-3-2/h2-5,12-14H,6-11,25,32H2,1H3,(H,26,27);3H2,1-2H3
InChIKeyXRFLVJZXZJXZSC-UHFFFAOYSA-N
XLogP4.52
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 10275076
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 10116068
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(5-ethylcyclohexa-1,5-dien-3-yn-1-yl)methanone
CID 142153994
[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
CID 10159965
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
CID 10003378
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane
CID 142153946
[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-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
[4-amino-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
CID 54108717
[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
CID 142154082

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane?
The IUPAC name of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane (CID 142154047) is [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane.
What is the SMILES notation for [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane?
The canonical SMILES for [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane is CCC.COCCN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4cc(F)cc(P)c4)s3)cc2)CC1.
What is the InChIKey of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane?
The InChIKey is XRFLVJZXZJXZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN5O2PS.C3H8/c1-31-11-10-28-6-8-29(9-7-28)18-4-2-17(3-5-18)26-23-27-22(25)21(33-23)20(30)15-12-16(24)14-19(32)13-15;1-3-2/h2-5,12-14H,6-11,25,32H2,1H3,(H,26,27);3H2,1-2H3.
What are the key properties of [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane?
[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane has a molecular weight of 531.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane is sourced from PubChem (CID 142154047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).