N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C21H21N3O4S2 — CID 42146273

About N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 42146273) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 42146273
• Molecular Formula: C21H21N3O4S2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.10
• IUPAC Name: N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
• SMILES: CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C21H21N3O4S2/c1-29-10-7-14(22-19(25)13-5-3-2-4-6-13)20(26)24-21-23-15-11-16-17(12-18(15)30-21)28-9-8-27-16/h2-6,11-12,14H,7-10H2,1H3,(H,22,25)(H,23,24,26)/t14-/m0/s1
• InChIKey: IEADJZDKGPQFCO-AWEZNQCLSA-N
• XLogP: 3.56
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 42146273) is N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

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

The canonical SMILES for N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3.

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

The InChIKey is IEADJZDKGPQFCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c1-29-10-7-14(22-19(25)13-5-3-2-4-6-13)20(26)24-21-23-15-11-16-17(12-18(15)30-21)28-9-8-27-16/h2-6,11-12,14H,7-10H2,1H3,(H,22,25)(H,23,24,26)/t14-/m0/s1.

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

N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 42146273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).