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

C17H22N4O2S — CID 2088525

IUPACN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1
InChIInChI=1S/C17H22N4O2S/c1-5-13-20-21-17(24-13)19-16(23)14(10(2)3)18-15(22)12-8-6-7-11(4)9-12/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1
InChIKeyZBQSVCYMRLKION-AWEZNQCLSA-N
MW346.46 g/mol
LogP2.80
Rot. Bonds6

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

N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 2088525) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID2088525
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1
InChIInChI=1S/C17H22N4O2S/c1-5-13-20-21-17(24-13)19-16(23)14(10(2)3)18-15(22)12-8-6-7-11(4)9-12/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1
InChIKeyZBQSVCYMRLKION-AWEZNQCLSA-N
XLogP2.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
N-[5-(2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 16188869
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-(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
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
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
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 N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 2088525) is N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is CCc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1.
What is the InChIKey of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is ZBQSVCYMRLKION-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-5-13-20-21-17(24-13)19-16(23)14(10(2)3)18-15(22)12-8-6-7-11(4)9-12/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 346.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 2088525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).