N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide

C21H28N4O4S — CID 166626821

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(-c2ccc(N3CCOCC3)cc2)s1)NO
InChIInChI=1S/C21H28N4O4S/c26-19(24-28)5-3-1-2-4-10-22-20(27)18-15-23-21(30-18)16-6-8-17(9-7-16)25-11-13-29-14-12-25/h6-9,15,28H,1-5,10-14H2,(H,22,27)(H,24,26)
InChIKeyWZVYSLNSVYJUPJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.83
Rot. Bonds10

About N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 166626821) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID166626821
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(-c2ccc(N3CCOCC3)cc2)s1)NO
InChIInChI=1S/C21H28N4O4S/c26-19(24-28)5-3-1-2-4-10-22-20(27)18-15-23-21(30-18)16-6-8-17(9-7-16)25-11-13-29-14-12-25/h6-9,15,28H,1-5,10-14H2,(H,22,27)(H,24,26)
InChIKeyWZVYSLNSVYJUPJ-UHFFFAOYSA-N
XLogP2.83
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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 N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide (CID 166626821) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is O=C(CCCCCCNC(=O)c1cnc(-c2ccc(N3CCOCC3)cc2)s1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WZVYSLNSVYJUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c26-19(24-28)5-3-1-2-4-10-22-20(27)18-15-23-21(30-18)16-6-8-17(9-7-16)25-11-13-29-14-12-25/h6-9,15,28H,1-5,10-14H2,(H,22,27)(H,24,26).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-2-(4-morpholin-4-ylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166626821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).