N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide

C22H23FN4O3S — CID 3219149

IUPACN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-22(2,3)24-20(28)19(14-5-11-17(30-4)12-6-14)27(16-9-7-15(23)8-10-16)21(29)18-13-31-26-25-18/h5-13,19H,1-4H3,(H,24,28)
InChIKeyLXDPXTPKMHUAPJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.99
Rot. Bonds6

About N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide

N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide (PubChem CID 3219149) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
PubChem CID3219149
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
SMILESCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN4O3S/c1-22(2,3)24-20(28)19(14-5-11-17(30-4)12-6-14)27(16-9-7-15(23)8-10-16)21(29)18-13-31-26-25-18/h5-13,19H,1-4H3,(H,24,28)
InChIKeyLXDPXTPKMHUAPJ-UHFFFAOYSA-N
XLogP3.99
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410818
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221759
N-(4-methoxyphenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 3222021
N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3221828
N-[(1S)-2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410805
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3798285
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404512
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222172
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
CID 3219383

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide (CID 3219149) is N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide is COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
The InChIKey is LXDPXTPKMHUAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-22(2,3)24-20(28)19(14-5-11-17(30-4)12-6-14)27(16-9-7-15(23)8-10-16)21(29)18-13-31-26-25-18/h5-13,19H,1-4H3,(H,24,28).
What are the key properties of N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3219149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).