[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate

C20H26N4O4S — CID 3973626

IUPAC[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate
SMILESCCC(OC(=O)C(CC(C)C)NC(=O)c1ccccc1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C20H26N4O4S/c1-5-16(18(26)22-20-24-23-13(4)29-20)28-19(27)15(11-12(2)3)21-17(25)14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyNUXXNRXJMDPPQZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.95
Rot. Bonds9

About [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate

[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate (PubChem CID 3973626) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate.

Molecular Properties

Compound Name[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate
PubChem CID3973626
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate
SMILESCCC(OC(=O)C(CC(C)C)NC(=O)c1ccccc1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C20H26N4O4S/c1-5-16(18(26)22-20-24-23-13(4)29-20)28-19(27)15(11-12(2)3)21-17(25)14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3,(H,21,25)(H,22,24,26)
InChIKeyNUXXNRXJMDPPQZ-UHFFFAOYSA-N
XLogP2.95
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate?
The IUPAC name of [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate (CID 3973626) is [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate.
What is the SMILES notation for [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate?
The canonical SMILES for [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate is CCC(OC(=O)C(CC(C)C)NC(=O)c1ccccc1)C(=O)Nc1nnc(C)s1.
What is the InChIKey of [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate?
The InChIKey is NUXXNRXJMDPPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-5-16(18(26)22-20-24-23-13(4)29-20)28-19(27)15(11-12(2)3)21-17(25)14-9-7-6-8-10-14/h6-10,12,15-16H,5,11H2,1-4H3,(H,21,25)(H,22,24,26).
What are the key properties of [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate?
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate has a molecular weight of 418.52 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-benzamido-4-methylpentanoate is sourced from PubChem (CID 3973626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).