4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide

C27H25N3O3S2 — CID 158120212

IUPAC4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
SMILESCc1ccc(-c2cnc(-c3nc(C(=O)C[C@@H](C)c4ccc(C(=O)NO)cc4)c(C4CC4)s3)s2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-15-3-5-18(6-4-15)22-14-28-26(34-22)27-29-23(24(35-27)19-9-10-19)21(31)13-16(2)17-7-11-20(12-8-17)25(32)30-33/h3-8,11-12,14,16,19,33H,9-10,13H2,1-2H3,(H,30,32)/t16-/m1/s1
InChIKeyFRNAOBYWRJOLBD-MRXNPFEDSA-N
MW503.65 g/mol
LogP6.61
Rot. Bonds8

About 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide

4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (PubChem CID 158120212) has the molecular formula C27H25N3O3S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
PubChem CID158120212
Molecular FormulaC27H25N3O3S2
Molecular Weight503.65 g/mol
Exact Mass503.13
IUPAC Name4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
SMILESCc1ccc(-c2cnc(-c3nc(C(=O)C[C@@H](C)c4ccc(C(=O)NO)cc4)c(C4CC4)s3)s2)cc1
InChIInChI=1S/C27H25N3O3S2/c1-15-3-5-18(6-4-15)22-14-28-26(34-22)27-29-23(24(35-27)19-9-10-19)21(31)13-16(2)17-7-11-20(12-8-17)25(32)30-33/h3-8,11-12,14,16,19,33H,9-10,13H2,1-2H3,(H,30,32)/t16-/m1/s1
InChIKeyFRNAOBYWRJOLBD-MRXNPFEDSA-N
XLogP6.61
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-(hydroxyamino)-5-oxopentyl]-5-phenyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 71468164
US9216962, Cfh401
CID 71468672
US9216962, Cfh403-1
CID 136230092
5-cyclopropyl-N-[1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139302889
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139302991
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139303021
5-cyclopropyl-N-[(1R)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139303049
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139303050
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139303051
Hdac-IN-H13
CID 139303146
5-cyclopropyl-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 139303149
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]ethyl]-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 139303559

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (CID 158120212) is 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is Cc1ccc(-c2cnc(-c3nc(C(=O)C[C@@H](C)c4ccc(C(=O)NO)cc4)c(C4CC4)s3)s2)cc1.
What is the InChIKey of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
The InChIKey is FRNAOBYWRJOLBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25N3O3S2/c1-15-3-5-18(6-4-15)22-14-28-26(34-22)27-29-23(24(35-27)19-9-10-19)21(31)13-16(2)17-7-11-20(12-8-17)25(32)30-33/h3-8,11-12,14,16,19,33H,9-10,13H2,1-2H3,(H,30,32)/t16-/m1/s1.
What are the key properties of 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide has a molecular weight of 503.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-[5-cyclopropyl-2-[5-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is sourced from PubChem (CID 158120212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).