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

C26H33ClN8O3S — CID 24856657

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)NO)CC2)n1
InChIInChI=1S/C26H33ClN8O3S/c1-17-7-6-8-19(27)24(17)32-25(37)20-16-28-26(39-20)31-21-15-22(30-18(2)29-21)35-13-11-34(12-14-35)10-5-3-4-9-23(36)33-38/h6-8,15-16,38H,3-5,9-14H2,1-2H3,(H,32,37)(H,33,36)(H,28,29,30,31)
InChIKeyINQFRPJTGHFXGC-UHFFFAOYSA-N
MW573.12 g/mol
LogP4.39
Rot. Bonds11

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 24856657) has the molecular formula C26H33ClN8O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID24856657
Molecular FormulaC26H33ClN8O3S
Molecular Weight573.12 g/mol
Exact Mass572.21
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)NO)CC2)n1
InChIInChI=1S/C26H33ClN8O3S/c1-17-7-6-8-19(27)24(17)32-25(37)20-16-28-26(39-20)31-21-15-22(30-18(2)29-21)35-13-11-34(12-14-35)10-5-3-4-9-23(36)33-38/h6-8,15-16,38H,3-5,9-14H2,1-2H3,(H,32,37)(H,33,36)(H,28,29,30,31)
InChIKeyINQFRPJTGHFXGC-UHFFFAOYSA-N
XLogP4.39
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]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-[6-(hydroxyamino)-6-oxohexyl]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-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856657) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]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-[6-(hydroxyamino)-6-oxohexyl]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-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCCC(=O)NO)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is INQFRPJTGHFXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O3S/c1-17-7-6-8-19(27)24(17)32-25(37)20-16-28-26(39-20)31-21-15-22(30-18(2)29-21)35-13-11-34(12-14-35)10-5-3-4-9-23(36)33-38/h6-8,15-16,38H,3-5,9-14H2,1-2H3,(H,32,37)(H,33,36)(H,28,29,30,31).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 573.12 g/mol, XLogP of 4.39, 11 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-[6-(hydroxyamino)-6-oxohexyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).