N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

C20H21ClN6O2S — CID 11775143

IUPACN-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H21ClN6O2S/c1-12-4-3-5-14(21)18(12)26-19(28)15-11-22-20(30-15)25-16-10-17(24-13(2)23-16)27-6-8-29-9-7-27/h3-5,10-11H,6-9H2,1-2H3,(H,26,28)(H,22,23,24,25)
InChIKeyJXKNOTHMBHBSTI-UHFFFAOYSA-N
MW444.95 g/mol
LogP4.04
Rot. Bonds5

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

N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 11775143) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
PubChem CID11775143
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCOCC2)n1
InChIInChI=1S/C20H21ClN6O2S/c1-12-4-3-5-14(21)18(12)26-19(28)15-11-22-20(30-15)25-16-10-17(24-13(2)23-16)27-6-8-29-9-7-27/h3-5,10-11H,6-9H2,1-2H3,(H,26,28)(H,22,23,24,25)
InChIKeyJXKNOTHMBHBSTI-UHFFFAOYSA-N
XLogP4.04
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (CID 11775143) is N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCOCC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is JXKNOTHMBHBSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-12-4-3-5-14(21)18(12)26-19(28)15-11-22-20(30-15)25-16-10-17(24-13(2)23-16)27-6-8-29-9-7-27/h3-5,10-11H,6-9H2,1-2H3,(H,26,28)(H,22,23,24,25).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 444.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11775143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).