2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide

C27H27FN6O2S — CID 89195348

IUPAC2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1NC(=O)c1cnc(Nc2cc(CN(C)C)ccn2)s1
InChIInChI=1S/C27H27FN6O2S/c1-17-7-8-21(31-25(35)20-6-4-5-18(11-20)14-28)13-22(17)32-26(36)23-15-30-27(37-23)33-24-12-19(9-10-29-24)16-34(2)3/h4-13,15H,14,16H2,1-3H3,(H,31,35)(H,32,36)(H,29,30,33)
InChIKeyRVWYRTAKPHWNNE-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.63
Rot. Bonds9

About 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide

2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide (PubChem CID 89195348) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide
PubChem CID89195348
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1NC(=O)c1cnc(Nc2cc(CN(C)C)ccn2)s1
InChIInChI=1S/C27H27FN6O2S/c1-17-7-8-21(31-25(35)20-6-4-5-18(11-20)14-28)13-22(17)32-26(36)23-15-30-27(37-23)33-24-12-19(9-10-29-24)16-34(2)3/h4-13,15H,14,16H2,1-3H3,(H,31,35)(H,32,36)(H,29,30,33)
InChIKeyRVWYRTAKPHWNNE-UHFFFAOYSA-N
XLogP5.63
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
3-[(dimethylamino)methyl]-N-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]benzamide
CID 131941645
N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
CID 71133390
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
N-(3-acetamido-4-methylphenyl)-2-ethyl-1,3-thiazole-5-carboxamide
CID 48577750
N-[5-[[3-(fluoromethyl)benzoyl]-methylamino]-2-methylphenyl]-3-thia-8,10-diazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
CID 70973557
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340
N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 159697821
N-(3-amino-4-methylphenyl)-3-(trifluoromethyl)benzamide;2-anilino-1,3-thiazole-5-carboxylic acid
CID 162621852
3-[(dimethylamino)methyl]-N-(1-methylimidazol-2-yl)benzamide
CID 134708040
N-[2-methyl-5-(methylcarbamoyl)phenyl]-2-(propylamino)-1,3-thiazole-5-carboxamide
CID 11186612

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide (CID 89195348) is 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cccc(CF)c2)cc1NC(=O)c1cnc(Nc2cc(CN(C)C)ccn2)s1.
What is the InChIKey of 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is RVWYRTAKPHWNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-17-7-8-21(31-25(35)20-6-4-5-18(11-20)14-28)13-22(17)32-26(36)23-15-30-27(37-23)33-24-12-19(9-10-29-24)16-34(2)3/h4-13,15H,14,16H2,1-3H3,(H,31,35)(H,32,36)(H,29,30,33).
What are the key properties of 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide?
2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(dimethylamino)methyl]-2-pyridinyl]amino]-N-[5-[[3-(fluoromethyl)benzoyl]amino]-2-methylphenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89195348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).