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

C22H23FN4O2S — CID 3222172

IUPACN-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1
InChIInChI=1S/C22H23FN4O2S/c1-22(2,3)24-20(28)19(16-9-11-17(23)12-10-16)27(13-15-7-5-4-6-8-15)21(29)18-14-30-26-25-18/h4-12,14,19H,13H2,1-3H3,(H,24,28)
InChIKeyUYGGFTPEMLGWSP-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.98
Rot. Bonds6

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

N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 3222172) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID3222172
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1
InChIInChI=1S/C22H23FN4O2S/c1-22(2,3)24-20(28)19(16-9-11-17(23)12-10-16)27(13-15-7-5-4-6-8-15)21(29)18-14-30-26-25-18/h4-12,14,19H,13H2,1-3H3,(H,24,28)
InChIKeyUYGGFTPEMLGWSP-UHFFFAOYSA-N
XLogP3.98
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
CID 3219383
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
N-[(1R)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404512
N-[(4-fluorophenyl)methyl]-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]thiadiazole-4-carboxamide
CID 3222240
N-benzyl-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]thiadiazole-4-carboxamide
CID 3222198
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[(2-fluorophenyl)methyl]thiadiazole-4-carboxamide
CID 3222221
N-[(1R)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404334
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581161
N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 3222562
N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide
CID 25411302
N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]thiadiazole-4-carboxamide
CID 4995080
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3219149

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide (CID 3222172) is N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide is CC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccccc1)C(=O)c1csnn1.
What is the InChIKey of N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is UYGGFTPEMLGWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-22(2,3)24-20(28)19(16-9-11-17(23)12-10-16)27(13-15-7-5-4-6-8-15)21(29)18-14-30-26-25-18/h4-12,14,19H,13H2,1-3H3,(H,24,28).
What are the key properties of N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide?
N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).