2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide

C20H21N3O5S — CID 1314217

IUPAC2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C20H21N3O5S/c1-13(2)19(25)22-15-7-5-6-14(12-15)21-18(24)10-11-23-20(26)16-8-3-4-9-17(16)29(23,27)28/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyUPVBCQBQAFJBKI-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.45
Rot. Bonds6

About 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide

2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide (PubChem CID 1314217) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide
PubChem CID1314217
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C20H21N3O5S/c1-13(2)19(25)22-15-7-5-6-14(12-15)21-18(24)10-11-23-20(26)16-8-3-4-9-17(16)29(23,27)28/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyUPVBCQBQAFJBKI-UHFFFAOYSA-N
XLogP2.45
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide (CID 1314217) is 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide is CC(C)C(=O)Nc1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide?
The InChIKey is UPVBCQBQAFJBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13(2)19(25)22-15-7-5-6-14(12-15)21-18(24)10-11-23-20(26)16-8-3-4-9-17(16)29(23,27)28/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide?
2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide has a molecular weight of 415.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoylamino]phenyl]propanamide is sourced from PubChem (CID 1314217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).