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

C26H23N3O3S2 — CID 153213966

IUPAC4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
SMILESC[C@@H](CC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C26H23N3O3S2/c1-15(16-7-11-19(12-8-16)24(31)29-32)13-20(30)22-23(18-9-10-18)34-26(28-22)25-27-14-21(33-25)17-5-3-2-4-6-17/h2-8,11-12,14-15,18,32H,9-10,13H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyWMIKWTUGPUIQSE-HNNXBMFYSA-N
MW489.62 g/mol
LogP6.31
Rot. Bonds8

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

4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (PubChem CID 153213966) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
PubChem CID153213966
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
SMILESC[C@@H](CC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C26H23N3O3S2/c1-15(16-7-11-19(12-8-16)24(31)29-32)13-20(30)22-23(18-9-10-18)34-26(28-22)25-27-14-21(33-25)17-5-3-2-4-6-17/h2-8,11-12,14-15,18,32H,9-10,13H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyWMIKWTUGPUIQSE-HNNXBMFYSA-N
XLogP6.31
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.31
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (CID 153213966) is 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is C[C@@H](CC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1.
What is the InChIKey of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
The InChIKey is WMIKWTUGPUIQSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-15(16-7-11-19(12-8-16)24(31)29-32)13-20(30)22-23(18-9-10-18)34-26(28-22)25-27-14-21(33-25)17-5-3-2-4-6-17/h2-8,11-12,14-15,18,32H,9-10,13H2,1H3,(H,29,31)/t15-/m0/s1.
What are the key properties of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?
4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide has a molecular weight of 489.62 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is sourced from PubChem (CID 153213966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).