N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide

C22H23F2NO2S — CID 19469636

IUPACN-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(COc2ccc(F)cc2F)cs1
InChIInChI=1S/C22H23F2NO2S/c23-17-1-2-19(18(24)7-17)27-11-16-6-20(28-12-16)21(26)25-22-8-13-3-14(9-22)5-15(4-13)10-22/h1-2,6-7,12-15H,3-5,8-11H2,(H,25,26)
InChIKeyWNBWMJNAJVJOPN-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.30
Rot. Bonds5

About N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide

N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19469636) has the molecular formula C22H23F2NO2S and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
PubChem CID19469636
Molecular FormulaC22H23F2NO2S
Molecular Weight403.49 g/mol
Exact Mass403.14
IUPAC NameN-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(COc2ccc(F)cc2F)cs1
InChIInChI=1S/C22H23F2NO2S/c23-17-1-2-19(18(24)7-17)27-11-16-6-20(28-12-16)21(26)25-22-8-13-3-14(9-22)5-15(4-13)10-22/h1-2,6-7,12-15H,3-5,8-11H2,(H,25,26)
InChIKeyWNBWMJNAJVJOPN-UHFFFAOYSA-N
XLogP5.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483510
4-[(2,4-difluorophenoxy)methyl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19469744
4-[(2,4-difluorophenoxy)methyl]-N-(2,3-dimethylphenyl)thiophene-2-carboxamide
CID 19469618
4-[(2,4-difluorophenoxy)methyl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19469683
N-(4-chloro-2-nitrophenyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469689
methyl 2-[[4-[(2,4-difluorophenoxy)methyl]thiophene-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19469703
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469648
4-[(2,4-difluorophenoxy)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 19469767
N-(2,6-dibromo-4-fluorophenyl)-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495008
4-[(2,4-difluorophenoxy)methyl]-N-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 19469644
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469743
4-[(2,4-difluorophenoxy)methyl]-N-[4-(1,5-dimethylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 19469810

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide (CID 19469636) is N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(COc2ccc(F)cc2F)cs1.
What is the InChIKey of N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is WNBWMJNAJVJOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO2S/c23-17-1-2-19(18(24)7-17)27-11-16-6-20(28-12-16)21(26)25-22-8-13-3-14(9-22)5-15(4-13)10-22/h1-2,6-7,12-15H,3-5,8-11H2,(H,25,26).
What are the key properties of N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide?
N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(2,4-difluorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19469636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).