2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

C13H22N4O2S — CID 47097701

IUPAC2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(=O)NC(C(=O)Nc1nnc(CC(C)C)s1)C(C)C
InChIInChI=1S/C13H22N4O2S/c1-7(2)6-10-16-17-13(20-10)15-12(19)11(8(3)4)14-9(5)18/h7-8,11H,6H2,1-5H3,(H,14,18)(H,15,17,19)
InChIKeyAXAIZPCONGCRQJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.84
Rot. Bonds6

About 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide

2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 47097701) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID47097701
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC(=O)NC(C(=O)Nc1nnc(CC(C)C)s1)C(C)C
InChIInChI=1S/C13H22N4O2S/c1-7(2)6-10-16-17-13(20-10)15-12(19)11(8(3)4)14-9(5)18/h7-8,11H,6H2,1-5H3,(H,14,18)(H,15,17,19)
InChIKeyAXAIZPCONGCRQJ-UHFFFAOYSA-N
XLogP1.84
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-difluoro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148559
2-chloro-N-[3-methyl-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 51148569
2-(benzylcarbamoylamino)-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 55978638
3-amino-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 103580701
2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 17423121
(2R)-2-acetamido-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
CID 40880830
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
2-(azetidin-3-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 114165511
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 24836004
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 47097701) is 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is CC(=O)NC(C(=O)Nc1nnc(CC(C)C)s1)C(C)C.
What is the InChIKey of 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is AXAIZPCONGCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-7(2)6-10-16-17-13(20-10)15-12(19)11(8(3)4)14-9(5)18/h7-8,11H,6H2,1-5H3,(H,14,18)(H,15,17,19).
What are the key properties of 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 298.41 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 47097701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).