2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide

C21H22FN7O2S — CID 59453540

IUPAC2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(Nc4ccnc(F)c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C21H22FN7O2S/c1-28-8-10-29(11-9-28)15-4-2-13(3-5-15)19(31)27-20-17(18(23)30)26-21(32-20)25-14-6-7-24-16(22)12-14/h2-7,12H,8-11H2,1H3,(H2,23,30)(H,27,31)(H,24,25,26)
InChIKeyLDXKNABKQPGJAT-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.52
Rot. Bonds6

About 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide

2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 59453540) has the molecular formula C21H22FN7O2S and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID59453540
Molecular FormulaC21H22FN7O2S
Molecular Weight455.52 g/mol
Exact Mass455.15
IUPAC Name2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(c2ccc(C(=O)Nc3sc(Nc4ccnc(F)c4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C21H22FN7O2S/c1-28-8-10-29(11-9-28)15-4-2-13(3-5-15)19(31)27-20-17(18(23)30)26-21(32-20)25-14-6-7-24-16(22)12-14/h2-7,12H,8-11H2,1H3,(H2,23,30)(H,27,31)(H,24,25,26)
InChIKeyLDXKNABKQPGJAT-UHFFFAOYSA-N
XLogP2.52
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-2-(quinolin-5-ylamino)-1,3-thiazole-4-carboxamide
CID 118061676
2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 91381191
2-[methyl(naphthalen-2-yl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 118061701
2-[isoquinolin-6-yl(methyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 118067687
5-[(4-methoxybenzoyl)amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
CID 46234817
5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 71060935
5-[[4-[2-(1,2-dihydropyridin-4-yl)ethylamino]benzoyl]amino]-2-(pyridin-4-ylamino)-1,3-thiazole-4-carboxamide
CID 89060896
2-(4-ethenylanilino)-5-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 59453545
2-[4-(2-hydroxyethoxy)anilino]-5-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 59453488
N-[4-(4-methylpiperazin-1-yl)phenyl]pyridine-4-carboxamide;hydrochloride
CID 110756617
N-(4-carbamoylphenyl)-4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 154637083
N-[3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-thiadiazol-5-yl]-4-(trifluoromethyl)benzamide
CID 122555301

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 59453540) is 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(c2ccc(C(=O)Nc3sc(Nc4ccnc(F)c4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is LDXKNABKQPGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2S/c1-28-8-10-29(11-9-28)15-4-2-13(3-5-15)19(31)27-20-17(18(23)30)26-21(32-20)25-14-6-7-24-16(22)12-14/h2-7,12H,8-11H2,1H3,(H2,23,30)(H,27,31)(H,24,25,26).
What are the key properties of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide?
2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59453540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).