N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide

C22H23FN4O2S — CID 3221759

IUPACN-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O2S/c1-14-6-5-7-15(12-14)19(20(28)24-22(2,3)4)27(17-10-8-16(23)9-11-17)21(29)18-13-30-26-25-18/h5-13,19H,1-4H3,(H,24,28)
InChIKeyXPOBYZQFXFICLB-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.29
Rot. Bonds5

About N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide

N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide (PubChem CID 3221759) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
PubChem CID3221759
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC NameN-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
SMILESCc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O2S/c1-14-6-5-7-15(12-14)19(20(28)24-22(2,3)4)27(17-10-8-16(23)9-11-17)21(29)18-13-30-26-25-18/h5-13,19H,1-4H3,(H,24,28)
InChIKeyXPOBYZQFXFICLB-UHFFFAOYSA-N
XLogP4.29
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide (CID 3221759) is N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide is Cc1cccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
The InChIKey is XPOBYZQFXFICLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-14-6-5-7-15(12-14)19(20(28)24-22(2,3)4)27(17-10-8-16(23)9-11-17)21(29)18-13-30-26-25-18/h5-13,19H,1-4H3,(H,24,28).
What are the key properties of N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.29, 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-(3-methylphenyl)-2-oxoethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3221759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).