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

C25H31ClN8O3S — CID 24856656

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCC(=O)NO)CC2)n1
InChIInChI=1S/C25H31ClN8O3S/c1-16-6-5-7-18(26)23(16)31-24(36)19-15-27-25(38-19)30-20-14-21(29-17(2)28-20)34-12-10-33(11-13-34)9-4-3-8-22(35)32-37/h5-7,14-15,37H,3-4,8-13H2,1-2H3,(H,31,36)(H,32,35)(H,27,28,29,30)
InChIKeyVVVNGZRRKGBVHW-UHFFFAOYSA-N
MW559.10 g/mol
LogP4.00
Rot. Bonds10

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

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 24856656) has the molecular formula C25H31ClN8O3S and a molecular weight of 559.10 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID24856656
Molecular FormulaC25H31ClN8O3S
Molecular Weight559.10 g/mol
Exact Mass558.19
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCC(=O)NO)CC2)n1
InChIInChI=1S/C25H31ClN8O3S/c1-16-6-5-7-18(26)23(16)31-24(36)19-15-27-25(38-19)30-20-14-21(29-17(2)28-20)34-12-10-33(11-13-34)9-4-3-8-22(35)32-37/h5-7,14-15,37H,3-4,8-13H2,1-2H3,(H,31,36)(H,32,35)(H,27,28,29,30)
InChIKeyVVVNGZRRKGBVHW-UHFFFAOYSA-N
XLogP4.00
TPSA135.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 54.00
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-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]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-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 24856656) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]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-[5-(hydroxyamino)-5-oxopentyl]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-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCCCC(=O)NO)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is VVVNGZRRKGBVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O3S/c1-16-6-5-7-18(26)23(16)31-24(36)19-15-27-25(38-19)30-20-14-21(29-17(2)28-20)34-12-10-33(11-13-34)9-4-3-8-22(35)32-37/h5-7,14-15,37H,3-4,8-13H2,1-2H3,(H,31,36)(H,32,35)(H,27,28,29,30).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 559.10 g/mol, XLogP of 4.00, 10 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-[5-(hydroxyamino)-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24856656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).