N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide

C25H25N5O2S — CID 163642241

IUPACN-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c2c(C)cccc2C)cc1
InChIInChI=1S/C25H25N5O2S/c1-15-7-6-8-16(2)23(15)30(19-9-11-20(32-5)12-10-19)24(31)21-14-26-25(33-21)29-22-13-17(3)27-18(4)28-22/h6-14H,1-5H3,(H,26,27,28,29)
InChIKeyIFGFAMCFOUIVLP-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.90
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide

N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 163642241) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID163642241
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(N(C(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c2c(C)cccc2C)cc1
InChIInChI=1S/C25H25N5O2S/c1-15-7-6-8-16(2)23(15)30(19-9-11-20(32-5)12-10-19)24(31)21-14-26-25(33-21)29-22-13-17(3)27-18(4)28-22/h6-14H,1-5H3,(H,26,27,28,29)
InChIKeyIFGFAMCFOUIVLP-UHFFFAOYSA-N
XLogP5.90
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide (CID 163642241) is N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide is COc1ccc(N(C(=O)c2cnc(Nc3cc(C)nc(C)n3)s2)c2c(C)cccc2C)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is IFGFAMCFOUIVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-7-6-8-16(2)23(15)30(19-9-11-20(32-5)12-10-19)24(31)21-14-26-25(33-21)29-22-13-17(3)27-18(4)28-22/h6-14H,1-5H3,(H,26,27,28,29).
What are the key properties of N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide?
N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163642241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).