N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

C16H13Cl2N5OS — CID 135125825

IUPACN-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILES[2H]c1cc(C)c(NC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1
InChIInChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)/i3D
InChIKeyLMXUWARKUIELGT-WFVSFCRTSA-N
MW395.29 g/mol
LogP4.85
Rot. Bonds4

About N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 135125825) has the molecular formula C16H13Cl2N5OS and a molecular weight of 395.29 g/mol. Its IUPAC name is N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
PubChem CID135125825
Molecular FormulaC16H13Cl2N5OS
Molecular Weight395.29 g/mol
Exact Mass394.03
IUPAC NameN-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILES[2H]c1cc(C)c(NC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1
InChIInChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)/i3D
InChIKeyLMXUWARKUIELGT-WFVSFCRTSA-N
XLogP4.85
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (CID 135125825) is N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is [2H]c1cc(C)c(NC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is LMXUWARKUIELGT-WFVSFCRTSA-N. The full InChI is InChI=1S/C16H13Cl2N5OS/c1-8-4-3-5-10(17)14(8)23-15(24)11-7-19-16(25-11)22-13-6-12(18)20-9(2)21-13/h3-7H,1-2H3,(H,23,24)(H,19,20,21,22)/i3D.
What are the key properties of N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 395.29 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135125825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).