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

C18H18ClN7O3S — CID 24856897

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C18H18ClN7O3S/c1-9-4-3-5-11(19)16(9)25-17(28)12-7-21-18(30-12)24-14-6-13(22-10(2)23-14)20-8-15(27)26-29/h3-7,29H,8H2,1-2H3,(H,25,28)(H,26,27)(H2,20,21,22,23,24)
InChIKeyXLDYANJIUJSETL-UHFFFAOYSA-N
MW447.91 g/mol
LogP3.12
Rot. Bonds7

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

N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 24856897) has the molecular formula C18H18ClN7O3S and a molecular weight of 447.91 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID24856897
Molecular FormulaC18H18ClN7O3S
Molecular Weight447.91 g/mol
Exact Mass447.09
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(NCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C18H18ClN7O3S/c1-9-4-3-5-11(19)16(9)25-17(28)12-7-21-18(30-12)24-14-6-13(22-10(2)23-14)20-8-15(27)26-29/h3-7,29H,8H2,1-2H3,(H,25,28)(H,26,27)(H2,20,21,22,23,24)
InChIKeyXLDYANJIUJSETL-UHFFFAOYSA-N
XLogP3.12
TPSA141.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.91
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 11269410
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856818
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 163698238
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 166167908
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 142458527
2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 130458816
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-piperazin-4-id-1-ylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide;vanadium
CID 172602783
N-(2-chloro-4-deuterio-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 135125825
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2,2,3,3,5,5,6,6-octadeuterio-4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 42634790

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856897) is N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(NCC(=O)NO)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is XLDYANJIUJSETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O3S/c1-9-4-3-5-11(19)16(9)25-17(28)12-7-21-18(30-12)24-14-6-13(22-10(2)23-14)20-8-15(27)26-29/h3-7,29H,8H2,1-2H3,(H,25,28)(H,26,27)(H2,20,21,22,23,24).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 447.91 g/mol, XLogP of 3.12, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).