2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide

C28H27FN6O2S — CID 155553418

IUPAC2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5F)c4)sc3C(N)=O)cc2)CC1
InChIInChI=1S/C28H27FN6O2S/c1-34-13-15-35(16-14-34)21-11-9-19(10-12-21)31-26-24(25(30)36)38-28(33-26)18-5-4-6-20(17-18)32-27(37)22-7-2-3-8-23(22)29/h2-12,17,31H,13-16H2,1H3,(H2,30,36)(H,32,37)
InChIKeyRMJVAANWVYDHEU-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.80
Rot. Bonds7

About 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide

2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide (PubChem CID 155553418) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
PubChem CID155553418
Molecular FormulaC28H27FN6O2S
Molecular Weight530.63 g/mol
Exact Mass530.19
IUPAC Name2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide
SMILESCN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5F)c4)sc3C(N)=O)cc2)CC1
InChIInChI=1S/C28H27FN6O2S/c1-34-13-15-35(16-14-34)21-11-9-19(10-12-21)31-26-24(25(30)36)38-28(33-26)18-5-4-6-20(17-18)32-27(37)22-7-2-3-8-23(22)29/h2-12,17,31H,13-16H2,1H3,(H2,30,36)(H,32,37)
InChIKeyRMJVAANWVYDHEU-UHFFFAOYSA-N
XLogP4.80
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643
2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26158103
2-anilino-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 155987750
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
6-[4-(4-methylpiperazin-1-yl)anilino]-N-phenylpyridazine-3-carboxamide
CID 109126707
2-fluoro-N-[6-(4-piperidin-1-ylanilino)-3-pyridinyl]benzamide
CID 113021055

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide (CID 155553418) is 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccccc5F)c4)sc3C(N)=O)cc2)CC1.
What is the InChIKey of 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
The InChIKey is RMJVAANWVYDHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-34-13-15-35(16-14-34)21-11-9-19(10-12-21)31-26-24(25(30)36)38-28(33-26)18-5-4-6-20(17-18)32-27(37)22-7-2-3-8-23(22)29/h2-12,17,31H,13-16H2,1H3,(H2,30,36)(H,32,37).
What are the key properties of 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide?
2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide has a molecular weight of 530.63 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorobenzoyl)amino]phenyl]-4-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 155553418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).