4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H28N4O2S — CID 2085167

IUPAC4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIInChI=1S/C20H28N4O2S/c1-7-15-23-24-19(27-15)22-18(26)16(12(2)3)21-17(25)13-8-10-14(11-9-13)20(4,5)6/h8-12,16H,7H2,1-6H3,(H,21,25)(H,22,24,26)/t16-/m0/s1
InChIKeyIJSKZYYDBCECDJ-INIZCTEOSA-N
MW388.54 g/mol
LogP3.79
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 2085167) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID2085167
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1
InChIInChI=1S/C20H28N4O2S/c1-7-15-23-24-19(27-15)22-18(26)16(12(2)3)21-17(25)13-8-10-14(11-9-13)20(4,5)6/h8-12,16H,7H2,1-6H3,(H,21,25)(H,22,24,26)/t16-/m0/s1
InChIKeyIJSKZYYDBCECDJ-INIZCTEOSA-N
XLogP3.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]cyclohexyl]benzamide
CID 46852423
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclohexyl]benzamide
CID 46852578
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]cyclohexyl]benzamide
CID 46852579
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[4-[2-(2-methoxyethylamino)-2-oxoethyl]cyclohexyl]benzamide
CID 46852580
4-[4-(2-amino-2-oxoethyl)cyclohexyl]-N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 66739879
(R)-N-(1-((5-(4-Cyanobenzyl)-1,3,4-thiadiazol-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-1-(trifluoromethyl)cyclohexane-1-carboxamide
CID 167312463
2-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 659438
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 715668
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide
CID 895804
2-(1,3-dioxoisoindol-2-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1293023
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1579459
3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 2089556

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 2085167) is 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)s1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is IJSKZYYDBCECDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-7-15-23-24-19(27-15)22-18(26)16(12(2)3)21-17(25)13-8-10-14(11-9-13)20(4,5)6/h8-12,16H,7H2,1-6H3,(H,21,25)(H,22,24,26)/t16-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 388.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 2085167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).