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

C22H25ClN8O3S — CID 24856575

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NO)CC2)n1
InChIInChI=1S/C22H25ClN8O3S/c1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(35-16)27-17-10-18(26-14(2)25-17)31-8-6-30(7-9-31)12-19(32)29-34/h3-5,10-11,34H,6-9,12H2,1-2H3,(H,28,33)(H,29,32)(H,24,25,26,27)
InChIKeyXBSRSOMLIPRLGT-UHFFFAOYSA-N
MW517.02 g/mol
LogP2.83
Rot. Bonds7

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 24856575) has the molecular formula C22H25ClN8O3S and a molecular weight of 517.02 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID24856575
Molecular FormulaC22H25ClN8O3S
Molecular Weight517.02 g/mol
Exact Mass516.15
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NO)CC2)n1
InChIInChI=1S/C22H25ClN8O3S/c1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(35-16)27-17-10-18(26-14(2)25-17)31-8-6-30(7-9-31)12-19(32)29-34/h3-5,10-11,34H,6-9,12H2,1-2H3,(H,28,33)(H,29,32)(H,24,25,26,27)
InChIKeyXBSRSOMLIPRLGT-UHFFFAOYSA-N
XLogP2.83
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856575) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)NO)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is XBSRSOMLIPRLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O3S/c1-13-4-3-5-15(23)20(13)28-21(33)16-11-24-22(35-16)27-17-10-18(26-14(2)25-17)31-8-6-30(7-9-31)12-19(32)29-34/h3-5,10-11,34H,6-9,12H2,1-2H3,(H,28,33)(H,29,32)(H,24,25,26,27).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 517.02 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-(hydroxyamino)-2-oxoethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).