5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H22N4O3S2 — CID 139303050

IUPAC5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H22N4O3S2/c1-11(2)15(12-3-7-14(8-4-12)18(26)25-28)23-19(27)16-17(13-5-6-13)30-21(24-16)20-22-9-10-29-20/h3-4,7-11,13,15,28H,5-6H2,1-2H3,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyDLXQOPMDDGRKNQ-HNNXBMFYSA-N
MW442.57 g/mol
LogP4.39
Rot. Bonds7

About 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 139303050) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID139303050
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H22N4O3S2/c1-11(2)15(12-3-7-14(8-4-12)18(26)25-28)23-19(27)16-17(13-5-6-13)30-21(24-16)20-22-9-10-29-20/h3-4,7-11,13,15,28H,5-6H2,1-2H3,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyDLXQOPMDDGRKNQ-HNNXBMFYSA-N
XLogP4.39
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.39
H-Bond Donors ≤ 53
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 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 139303050) is 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is CC(C)[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1.
What is the InChIKey of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is DLXQOPMDDGRKNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-11(2)15(12-3-7-14(8-4-12)18(26)25-28)23-19(27)16-17(13-5-6-13)30-21(24-16)20-22-9-10-29-20/h3-4,7-11,13,15,28H,5-6H2,1-2H3,(H,23,27)(H,25,26)/t15-/m0/s1.
What are the key properties of 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(1S)-1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 139303050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).