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

C18H20F3N3O3S — CID 166633279

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)NO
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)13-8-6-12(7-9-13)17-23-11-14(28-17)16(26)22-10-4-2-1-3-5-15(25)24-27/h6-9,11,27H,1-5,10H2,(H,22,26)(H,24,25)
InChIKeyCLVXZNFMWKVQRD-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.01
Rot. Bonds9

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

N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 166633279) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID166633279
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESO=C(CCCCCCNC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)NO
InChIInChI=1S/C18H20F3N3O3S/c19-18(20,21)13-8-6-12(7-9-13)17-23-11-14(28-17)16(26)22-10-4-2-1-3-5-15(25)24-27/h6-9,11,27H,1-5,10H2,(H,22,26)(H,24,25)
InChIKeyCLVXZNFMWKVQRD-UHFFFAOYSA-N
XLogP4.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 166633279) is N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is O=C(CCCCCCNC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1)NO.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is CLVXZNFMWKVQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c19-18(20,21)13-8-6-12(7-9-13)17-23-11-14(28-17)16(26)22-10-4-2-1-3-5-15(25)24-27/h6-9,11,27H,1-5,10H2,(H,22,26)(H,24,25).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166633279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).