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

C20H21ClN6O4S — CID 24856818

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(OCCCC(=O)NO)n1
InChIInChI=1S/C20H21ClN6O4S/c1-11-5-3-6-13(21)18(11)26-19(29)14-10-22-20(32-14)25-15-9-17(24-12(2)23-15)31-8-4-7-16(28)27-30/h3,5-6,9-10,30H,4,7-8H2,1-2H3,(H,26,29)(H,27,28)(H,22,23,24,25)
InChIKeyLSHGMRYQYDCRRR-UHFFFAOYSA-N
MW476.95 g/mol
LogP3.86
Rot. Bonds9

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 24856818) has the molecular formula C20H21ClN6O4S and a molecular weight of 476.95 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID24856818
Molecular FormulaC20H21ClN6O4S
Molecular Weight476.95 g/mol
Exact Mass476.10
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(OCCCC(=O)NO)n1
InChIInChI=1S/C20H21ClN6O4S/c1-11-5-3-6-13(21)18(11)26-19(29)14-10-22-20(32-14)25-15-9-17(24-12(2)23-15)31-8-4-7-16(28)27-30/h3,5-6,9-10,30H,4,7-8H2,1-2H3,(H,26,29)(H,27,28)(H,22,23,24,25)
InChIKeyLSHGMRYQYDCRRR-UHFFFAOYSA-N
XLogP3.86
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.95
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856818) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(OCCCC(=O)NO)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is LSHGMRYQYDCRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O4S/c1-11-5-3-6-13(21)18(11)26-19(29)14-10-22-20(32-14)25-15-9-17(24-12(2)23-15)31-8-4-7-16(28)27-30/h3,5-6,9-10,30H,4,7-8H2,1-2H3,(H,26,29)(H,27,28)(H,22,23,24,25).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 476.95 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).