N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide

C28H38N8O2S — CID 11606416

IUPACN-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1NC(=O)c1cnc(NC2CC2)s1
InChIInChI=1S/C28H38N8O2S/c1-18-6-7-20(14-22(18)32-26(38)24-16-29-27(39-24)31-19-8-9-19)30-25(37)23-15-21(36(33-23)28(2,3)4)17-35-12-10-34(5)11-13-35/h6-7,14-16,19H,8-13,17H2,1-5H3,(H,29,31)(H,30,37)(H,32,38)
InChIKeyXDJSDPHIWYMXED-UHFFFAOYSA-N
MW550.73 g/mol
LogP4.23
Rot. Bonds8

About N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide

N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide (PubChem CID 11606416) has the molecular formula C28H38N8O2S and a molecular weight of 550.73 g/mol. Its IUPAC name is N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
PubChem CID11606416
Molecular FormulaC28H38N8O2S
Molecular Weight550.73 g/mol
Exact Mass550.28
IUPAC NameN-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1NC(=O)c1cnc(NC2CC2)s1
InChIInChI=1S/C28H38N8O2S/c1-18-6-7-20(14-22(18)32-26(38)24-16-29-27(39-24)31-19-8-9-19)30-25(37)23-15-21(36(33-23)28(2,3)4)17-35-12-10-34(5)11-13-35/h6-7,14-16,19H,8-13,17H2,1-5H3,(H,29,31)(H,30,37)(H,32,38)
InChIKeyXDJSDPHIWYMXED-UHFFFAOYSA-N
XLogP4.23
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.73
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
2-(cyclopentylamino)-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 11417033
2-[(1-benzylpiperidin-4-yl)amino]-N-phenyl-1,3-thiazole-5-carboxamide
CID 117087880
2-[[2-methyl-6-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide
CID 72703536
N-(2-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1,3-thiazole-5-carboxamide
CID 53483863
N-(3-acetamido-4-methylphenyl)-2-ethyl-1,3-thiazole-5-carboxamide
CID 48577750
2,6-dichloro-N-[4-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]pyridine-4-carboxamide
CID 18422103
N-(3-amino-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-(cyclopropylamino)-1,3-thiazole-5-carboxylic acid
CID 162621949
N-[2-methyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetamide
CID 43735881
2-(cyclopropylamino)-N-methoxy-1,3-thiazole-5-carboxamide
CID 130637977
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,3-thiazol-2-yl]amino]phenyl]benzamide
CID 174789263
2-(ethylamino)-N-(4-hydroxy-3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 75436787

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide (CID 11606416) is N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1NC(=O)c1cnc(NC2CC2)s1.
What is the InChIKey of N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is XDJSDPHIWYMXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2S/c1-18-6-7-20(14-22(18)32-26(38)24-16-29-27(39-24)31-19-8-9-19)30-25(37)23-15-21(36(33-23)28(2,3)4)17-35-12-10-34(5)11-13-35/h6-7,14-16,19H,8-13,17H2,1-5H3,(H,29,31)(H,30,37)(H,32,38).
What are the key properties of N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide?
N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 550.73 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carbonyl]amino]-2-methylphenyl]-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11606416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).