N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C22H23N3O4S — CID 42146145

About N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 42146145) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
• PubChem CID: 42146145
• Molecular Formula: C22H23N3O4S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.14
• IUPAC Name: N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)C(C)C
• InChI: InChI=1S/C22H23N3O4S/c1-12(2)19(24-20(26)14-7-5-4-6-13(14)3)21(27)25-22-23-15-10-16-17(11-18(15)30-22)29-9-8-28-16/h4-7,10-12,19H,8-9H2,1-3H3,(H,24,26)(H,23,25,27)/t19-/m1/s1
• InChIKey: AYHVSOAYCHWGBG-LJQANCHMSA-N
• XLogP: 3.77
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

The IUPAC name of N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 42146145) is N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

The canonical SMILES for N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)N[C@@H](C(=O)Nc1nc2cc3c(cc2s1)OCCO3)C(C)C.

What is the InChIKey of N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

The InChIKey is AYHVSOAYCHWGBG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-12(2)19(24-20(26)14-7-5-4-6-13(14)3)21(27)25-22-23-15-10-16-17(11-18(15)30-22)29-9-8-28-16/h4-7,10-12,19H,8-9H2,1-3H3,(H,24,26)(H,23,25,27)/t19-/m1/s1.

What are the key properties of N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?

N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 425.51 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 42146145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).