4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

C49H51N11O2S2 — CID 143084230

IUPAC4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)NCN2CCN(Cc3cncc(-c4csc(Nc5cc(C(=O)c6cccc(N7CCN(C)CC7)c6)ccc5C)n4)c3)CC2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C49H51N11O2S2/c1-33-9-11-37(46(61)36-6-4-8-41(23-36)60-20-14-57(3)15-21-60)24-42(33)53-49-56-45(31-64-49)40-22-35(26-51-28-40)29-58-16-18-59(19-17-58)32-52-47(62)38-12-10-34(2)43(25-38)54-48-55-44(30-63-48)39-7-5-13-50-27-39/h4-13,22-28,30-31H,14-21,29,32H2,1-3H3,(H,52,62)(H,53,56)(H,54,55)
InChIKeyZXOGIUAICRKKNJ-UHFFFAOYSA-N
MW890.16 g/mol
LogP8.32
Rot. Bonds14

About 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide

4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 143084230) has the molecular formula C49H51N11O2S2 and a molecular weight of 890.16 g/mol. Its IUPAC name is 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID143084230
Molecular FormulaC49H51N11O2S2
Molecular Weight890.16 g/mol
Exact Mass889.37
IUPAC Name4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(C(=O)NCN2CCN(Cc3cncc(-c4csc(Nc5cc(C(=O)c6cccc(N7CCN(C)CC7)c6)ccc5C)n4)c3)CC2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C49H51N11O2S2/c1-33-9-11-37(46(61)36-6-4-8-41(23-36)60-20-14-57(3)15-21-60)24-42(33)53-49-56-45(31-64-49)40-22-35(26-51-28-40)29-58-16-18-59(19-17-58)32-52-47(62)38-12-10-34(2)43(25-38)54-48-55-44(30-63-48)39-7-5-13-50-27-39/h4-13,22-28,30-31H,14-21,29,32H2,1-3H3,(H,52,62)(H,53,56)(H,54,55)
InChIKeyZXOGIUAICRKKNJ-UHFFFAOYSA-N
XLogP8.32
TPSA134.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.16
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide 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

Masitinib
CID 10074640
N-[3-(dimethylamino)propyl]-5-(3-methylbutyl)-2-[[1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxamide
CID 23729591
2-[(4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 44454732
4-methyl-N-(3-methyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030250
N-(3-isopropyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51030713
N-(3-tert-butyl-5-(4-methyl-1H-imidazol-1-yl)phenyl)-4-methyl-3-(4-(pyridin-3-yl)thiazol-2-ylamino)benzamide
CID 51351510
N-(1-benzylpiperidin-4-yl)-2-[(4,4-dimethyl-1-oxo-2,3-dihydropyrazino[1,2-a]indole-7-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44454600
N-(1-benzylpiperidin-4-yl)-2-[(4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44454653
2-[(4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-N-[1-(2-methylpropyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44454679
N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2-[(4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44454680
N-(1-ethylpiperidin-4-yl)-2-[(4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carbonyl)amino]-1,3-thiazole-4-carboxamide
CID 44454683
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]pyridine-4-carboxamide
CID 137636047

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 143084230) is 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(C(=O)NCN2CCN(Cc3cncc(-c4csc(Nc5cc(C(=O)c6cccc(N7CCN(C)CC7)c6)ccc5C)n4)c3)CC2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is ZXOGIUAICRKKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N11O2S2/c1-33-9-11-37(46(61)36-6-4-8-41(23-36)60-20-14-57(3)15-21-60)24-42(33)53-49-56-45(31-64-49)40-22-35(26-51-28-40)29-58-16-18-59(19-17-58)32-52-47(62)38-12-10-34(2)43(25-38)54-48-55-44(30-63-48)39-7-5-13-50-27-39/h4-13,22-28,30-31H,14-21,29,32H2,1-3H3,(H,52,62)(H,53,56)(H,54,55).
What are the key properties of 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 890.16 g/mol, XLogP of 8.32, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[4-[[5-[2-[2-methyl-5-[3-(4-methylpiperazin-1-yl)benzoyl]anilino]-1,3-thiazol-4-yl]-3-pyridinyl]methyl]piperazin-1-yl]methyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 143084230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).