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

C23H25FN4O2S — CID 3219383

IUPACN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
SMILESCc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O2S/c1-15-5-7-16(8-6-15)13-28(22(30)19-14-31-27-26-19)20(21(29)25-23(2,3)4)17-9-11-18(24)12-10-17/h5-12,14,20H,13H2,1-4H3,(H,25,29)
InChIKeyYZFBLIGYEANJLE-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.28
Rot. Bonds6

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

N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide (PubChem CID 3219383) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
PubChem CID3219383
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC NameN-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide
SMILESCc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H25FN4O2S/c1-15-5-7-16(8-6-15)13-28(22(30)19-14-31-27-26-19)20(21(29)25-23(2,3)4)17-9-11-18(24)12-10-17/h5-12,14,20H,13H2,1-4H3,(H,25,29)
InChIKeyYZFBLIGYEANJLE-UHFFFAOYSA-N
XLogP4.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222172
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-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3219226
N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-(4-methylphenyl)thiadiazole-4-carboxamide
CID 3221828
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-phenylthiadiazole-4-carboxamide
CID 3219164
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3178839
N-[(1S)-2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)thiadiazole-4-carboxamide
CID 25411302
N-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3219149
N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 3221759
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide (CID 3219383) is N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide is Cc1ccc(CN(C(=O)c2csnn2)C(C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide?
The InChIKey is YZFBLIGYEANJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-15-5-7-16(8-6-15)13-28(22(30)19-14-31-27-26-19)20(21(29)25-23(2,3)4)17-9-11-18(24)12-10-17/h5-12,14,20H,13H2,1-4H3,(H,25,29).
What are the key properties of N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide has a molecular weight of 440.54 g/mol, XLogP of 4.28, 6 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-[(4-methylphenyl)methyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3219383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).