[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone

C23H26FN5O2S — CID 142153947

IUPAC[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)O)CC4)cc3)nc2N)ccc1F
InChIInChI=1S/C23H26FN5O2S/c1-14-13-16(3-8-19(14)24)20(31)21-22(25)27-23(32-21)26-17-4-6-18(7-5-17)29-11-9-28(10-12-29)15(2)30/h3-8,13,15,30H,9-12,25H2,1-2H3,(H,26,27)
InChIKeyIZXVCVAOSWXMRW-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.61
Rot. Bonds6

About [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone

[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone (PubChem CID 142153947) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone
PubChem CID142153947
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)O)CC4)cc3)nc2N)ccc1F
InChIInChI=1S/C23H26FN5O2S/c1-14-13-16(3-8-19(14)24)20(31)21-22(25)27-23(32-21)26-17-4-6-18(7-5-17)29-11-9-28(10-12-29)15(2)30/h3-8,13,15,30H,9-12,25H2,1-2H3,(H,26,27)
InChIKeyIZXVCVAOSWXMRW-UHFFFAOYSA-N
XLogP3.61
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
{4-Amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
CID 1504410
[4-Amino-2-(2-fluoroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 931219
(4-Amino-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)thiazol-5-yl)(2,6-difluorophenyl)methanone
CID 9867295
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-[2-fluoro-6-(trifluoromethyl)phenyl]methanone
CID 18521917
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(2,6-dichlorophenyl)methanone
CID 18521941
[4-Amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-phenylmethanone
CID 142730834
5-(2,4-dimethylbenzoyl)-N2-(4-fluorophenyl)-1,3-thiazole-2,4-diamine
CID 16024612
(4-Amino-2-(3-aminophenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54580318
(4-Amino-2-(3-(methylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54584282
(4-Amino-2-(4-(dimethylamino)phenylamino)thiazol-5-yl)(3-fluorophenyl)methanone
CID 54585239
2-(3-Benzamidophenyl)-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
CID 155525159

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone (CID 142153947) is [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone is Cc1cc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)O)CC4)cc3)nc2N)ccc1F.
What is the InChIKey of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone?
The InChIKey is IZXVCVAOSWXMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-14-13-16(3-8-19(14)24)20(31)21-22(25)27-23(32-21)26-17-4-6-18(7-5-17)29-11-9-28(10-12-29)15(2)30/h3-8,13,15,30H,9-12,25H2,1-2H3,(H,26,27).
What are the key properties of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone?
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone has a molecular weight of 455.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 142153947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).