3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide

C20H28N4O2S — CID 2089556

IUPAC3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCCC(CC)c1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1
InChIInChI=1S/C20H28N4O2S/c1-6-14(7-2)19-23-24-20(27-19)22-18(26)16(12(3)4)21-17(25)15-10-8-9-13(5)11-15/h8-12,14,16H,6-7H2,1-5H3,(H,21,25)(H,22,24,26)/t16-/m0/s1
InChIKeyOTZSKGYGZMXYCP-INIZCTEOSA-N
MW388.54 g/mol
LogP4.14
Rot. Bonds8

About 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide

3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 2089556) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID2089556
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCCC(CC)c1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1
InChIInChI=1S/C20H28N4O2S/c1-6-14(7-2)19-23-24-20(27-19)22-18(26)16(12(3)4)21-17(25)15-10-8-9-13(5)11-15/h8-12,14,16H,6-7H2,1-5H3,(H,21,25)(H,22,24,26)/t16-/m0/s1
InChIKeyOTZSKGYGZMXYCP-INIZCTEOSA-N
XLogP4.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
N-[1-[(5-ethylthiophen-2-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46476036
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
3-methyl-N-[3-methyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 112760619
3-methyl-N-[3-methyl-1-oxo-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)butan-2-yl]benzamide
CID 24603971
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3584827
N-[4-oxo-4-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
CID 24668127

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 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) is 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide is CCC(CC)c1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1.
What is the InChIKey of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is OTZSKGYGZMXYCP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-6-14(7-2)19-23-24-20(27-19)22-18(26)16(12(3)4)21-17(25)15-10-8-9-13(5)11-15/h8-12,14,16H,6-7H2,1-5H3,(H,21,25)(H,22,24,26)/t16-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?
3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 388.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-3-methyl-1-oxo-1-[(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 2089556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).