N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide

C20H20FN3O3S — CID 59700775

IUPACN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc3ccccc3o2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-2-3-6-11-26-16-10-9-13(12-14(16)21)22-20(28)24-18(25)19-23-15-7-4-5-8-17(15)27-19/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,22,24,25,28)
InChIKeyBCHFONCYDZBXGI-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.66
Rot. Bonds7

About N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide

N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 59700775) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
PubChem CID59700775
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
SMILESCCCCCOc1ccc(NC(=S)NC(=O)c2nc3ccccc3o2)cc1F
InChIInChI=1S/C20H20FN3O3S/c1-2-3-6-11-26-16-10-9-13(12-14(16)21)22-20(28)24-18(25)19-23-15-7-4-5-8-17(15)27-19/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,22,24,25,28)
InChIKeyBCHFONCYDZBXGI-UHFFFAOYSA-N
XLogP4.66
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.66
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-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide
CID 25173247
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]furo[3,2-c]pyridine-2-carboxamide
CID 11223346
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 11654951
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947158
N-[(6-pentoxy-3-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041861
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]octanamide
CID 60574223
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1-methylpiperidine-3-carboxamide
CID 59700830
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide (CID 59700775) is N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide is CCCCCOc1ccc(NC(=S)NC(=O)c2nc3ccccc3o2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is BCHFONCYDZBXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-2-3-6-11-26-16-10-9-13(12-14(16)21)22-20(28)24-18(25)19-23-15-7-4-5-8-17(15)27-19/h4-5,7-10,12H,2-3,6,11H2,1H3,(H2,22,24,25,28).
What are the key properties of N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide?
N-[(3-fluoro-4-pentoxyphenyl)carbamothioyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 4.66, 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]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 59700775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).