3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide

C16H21N3O2S — CID 46328771

IUPAC3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide
SMILESCC(C)CC(=O)Nc1ccc2sc(NC(=O)C(C)C)nc2c1
InChIInChI=1S/C16H21N3O2S/c1-9(2)7-14(20)17-11-5-6-13-12(8-11)18-16(22-13)19-15(21)10(3)4/h5-6,8-10H,7H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyOZGSCKBFMHEGIV-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.88
Rot. Bonds5

About 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide

3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide (PubChem CID 46328771) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide
PubChem CID46328771
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide
SMILESCC(C)CC(=O)Nc1ccc2sc(NC(=O)C(C)C)nc2c1
InChIInChI=1S/C16H21N3O2S/c1-9(2)7-14(20)17-11-5-6-13-12(8-11)18-16(22-13)19-15(21)10(3)4/h5-6,8-10H,7H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyOZGSCKBFMHEGIV-UHFFFAOYSA-N
XLogP3.88
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide?
The IUPAC name of 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide (CID 46328771) is 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide.
What is the SMILES notation for 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide?
The canonical SMILES for 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide is CC(C)CC(=O)Nc1ccc2sc(NC(=O)C(C)C)nc2c1.
What is the InChIKey of 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide?
The InChIKey is OZGSCKBFMHEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(2)7-14(20)17-11-5-6-13-12(8-11)18-16(22-13)19-15(21)10(3)4/h5-6,8-10H,7H2,1-4H3,(H,17,20)(H,18,19,21).
What are the key properties of 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide?
3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide has a molecular weight of 319.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-methylpropanoylamino)-1,3-benzothiazol-5-yl]butanamide is sourced from PubChem (CID 46328771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).