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

C17H22N4O2S — CID 8927340

IUPACN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2C)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)12-9-7-6-8-11(12)4/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1
InChIKeyDOFVJONJLJSXME-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]-2-methylbenzamide

N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 8927340) 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]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID8927340
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]-2-methylbenzamide
SMILESCCc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2C)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)12-9-7-6-8-11(12)4/h6-10,14H,5H2,1-4H3,(H,18,22)(H,19,21,23)/t14-/m0/s1
InChIKeyDOFVJONJLJSXME-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-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 52892709
N-[(2S)-1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 2701521
4-chloro-N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 42904833
N-[1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 51144083
2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148569
2-methyl-N-[(2R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]benzamide
CID 2666515
2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
3-(diethylsulfamoyl)-N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2408560
2-methyl-N-[3-methyl-1-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 112771358
N-[3-methyl-1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020439
3-methyl-2-(phenylcarbamoylamino)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 78792498
3-methyl-2-[(2-phenylacetyl)amino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 55360781

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]-2-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 8927340) is N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-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]-2-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is CCc1nnc(NC(=O)[C@@H](NC(=O)c2ccccc2C)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]-2-methylbenzamide?
The InChIKey is DOFVJONJLJSXME-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)12-9-7-6-8-11(12)4/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]-2-methylbenzamide?
N-[(2S)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-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]-2-methylbenzamide is sourced from PubChem (CID 8927340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).