5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H22N4O3S2 — CID 90048455

IUPAC5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)NO
InChIInChI=1S/C21H22N4O3S2/c26-16(25-28)8-4-5-11-22-19(27)17-18(14-9-10-14)30-21(24-17)20-23-12-15(29-20)13-6-2-1-3-7-13/h1-3,6-7,12,14,28H,4-5,8-11H2,(H,22,27)(H,25,26)
InChIKeyZCTMYLFBUPESPB-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.22
Rot. Bonds9

About 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 90048455) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID90048455
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)NO
InChIInChI=1S/C21H22N4O3S2/c26-16(25-28)8-4-5-11-22-19(27)17-18(14-9-10-14)30-21(24-17)20-23-12-15(29-20)13-6-2-1-3-7-13/h1-3,6-7,12,14,28H,4-5,8-11H2,(H,22,27)(H,25,26)
InChIKeyZCTMYLFBUPESPB-UHFFFAOYSA-N
XLogP4.22
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 90048455) is 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(CCCCNC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)NO.
What is the InChIKey of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZCTMYLFBUPESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-16(25-28)8-4-5-11-22-19(27)17-18(14-9-10-14)30-21(24-17)20-23-12-15(29-20)13-6-2-1-3-7-13/h1-3,6-7,12,14,28H,4-5,8-11H2,(H,22,27)(H,25,26).
What are the key properties of 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[5-(hydroxyamino)-5-oxopentyl]-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90048455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).