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

C21H21FN4O2S — CID 3219164

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1
InChIInChI=1S/C21H21FN4O2S/c1-21(2,3)23-19(27)18(14-9-11-15(22)12-10-14)26(16-7-5-4-6-8-16)20(28)17-13-29-25-24-17/h4-13,18H,1-3H3,(H,23,27)
InChIKeySVYHLRHEGQZTHW-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.98
Rot. Bonds5

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

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide (PubChem CID 3219164) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
PubChem CID3219164
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1
InChIInChI=1S/C21H21FN4O2S/c1-21(2,3)23-19(27)18(14-9-11-15(22)12-10-14)26(16-7-5-4-6-8-16)20(28)17-13-29-25-24-17/h4-13,18H,1-3H3,(H,23,27)
InChIKeySVYHLRHEGQZTHW-UHFFFAOYSA-N
XLogP3.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3219149
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(3-methoxyphenyl)thiadiazole-4-carboxamide
CID 25410818
N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221759
N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[(1R)-2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7434827
N-[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3798285
N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222172
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-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404512

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide (CID 3219164) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccccc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
The InChIKey is SVYHLRHEGQZTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-21(2,3)23-19(27)18(14-9-11-15(22)12-10-14)26(16-7-5-4-6-8-16)20(28)17-13-29-25-24-17/h4-13,18H,1-3H3,(H,23,27).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide is sourced from PubChem (CID 3219164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).