N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C18H19F4N3O3S — CID 11654951

IUPACN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc(C)oc2C(F)(F)F)cc1F
InChIInChI=1S/C18H19F4N3O3S/c1-3-4-5-8-27-13-7-6-11(9-12(13)19)24-17(29)25-16(26)14-15(18(20,21)22)28-10(2)23-14/h6-7,9H,3-5,8H2,1-2H3,(H2,24,25,26,29)
InChIKeyHVLXLHABEVXBKT-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.84
Rot. Bonds7

About N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 11654951) has the molecular formula C18H19F4N3O3S and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID11654951
Molecular FormulaC18H19F4N3O3S
Molecular Weight433.43 g/mol
Exact Mass433.11
IUPAC NameN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc(C)oc2C(F)(F)F)cc1F
InChIInChI=1S/C18H19F4N3O3S/c1-3-4-5-8-27-13-7-6-11(9-12(13)19)24-17(29)25-16(26)14-15(18(20,21)22)28-10(2)23-14/h6-7,9H,3-5,8H2,1-2H3,(H2,24,25,26,29)
InChIKeyHVLXLHABEVXBKT-UHFFFAOYSA-N
XLogP4.84
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 59700775
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59700703
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11691472
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]-2,1,3-benzoxadiazol-1-ium-5-carboxamide
CID 162551128
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]octanamide
CID 60574223
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
CID 59700830
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
5-(furan-3-yl)-N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 25174026
2-(4,6-dimethylpyrimidin-2-yl)-1-(3-fluoro-4-pentoxyphenyl)guanidine
CID 11551941
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
ethane;ethyl 2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxylate
CID 163295222

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 11654951) is N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2nc(C)oc2C(F)(F)F)cc1F.
What is the InChIKey of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is HVLXLHABEVXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O3S/c1-3-4-5-8-27-13-7-6-11(9-12(13)19)24-17(29)25-16(26)14-15(18(20,21)22)28-10(2)23-14/h6-7,9H,3-5,8H2,1-2H3,(H2,24,25,26,29).
What are the key properties of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11654951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).