N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide

C22H22F2N4O2S — CID 46867918

IUPACN-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2F)cc1F
InChIInChI=1S/C22H22F2N4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-17(16)23)28(15-10-9-13(3)18(24)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)
InChIKeyHVCIWAFUGULUKX-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.35
Rot. Bonds6

About N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide

N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide (PubChem CID 46867918) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
PubChem CID46867918
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC NameN-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
SMILESCc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2F)cc1F
InChIInChI=1S/C22H22F2N4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-17(16)23)28(15-10-9-13(3)18(24)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29)
InChIKeyHVCIWAFUGULUKX-UHFFFAOYSA-N
XLogP4.35
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluoro-4-methylphenyl)-5-methyl-N-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46868057
N-(3-chloro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867507
N-(3-chloro-4-methylphenyl)-5-methyl-N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]thiadiazole-4-carboxamide
CID 46867374
N-(3-chloro-4-methylphenyl)-N-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide
CID 46867778
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276672
N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
CID 46868624
N-[2-(cyclohexylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-N-(3-fluoro-4-methylphenyl)-5-methylthiadiazole-4-carboxamide
CID 46868482
N-(3,4-dimethylphenyl)-N-[2-(4-fluoroanilino)-1-(2-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 3202059
N-(3,4-dimethylphenyl)-N-[(1R)-2-(4-fluoroanilino)-1-(2-fluorophenyl)-2-oxoethyl]pyrazine-2-carboxamide
CID 1434842
N-[1-(3-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45276670
(2S)-2-(dimethylamino)-N-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 97139155
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(3-fluoro-4-methylphenyl)acetamide
CID 1083909

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide (CID 46867918) is N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide is Cc1ccc(N(C(=O)c2nnsc2C)C(C(=O)NC(C)C)c2ccccc2F)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
The InChIKey is HVCIWAFUGULUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-12(2)25-21(29)20(16-7-5-6-8-17(16)23)28(15-10-9-13(3)18(24)11-15)22(30)19-14(4)31-27-26-19/h5-12,20H,1-4H3,(H,25,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-N-[1-(2-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-5-methylthiadiazole-4-carboxamide is sourced from PubChem (CID 46867918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).