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

C19H19N3O5S — CID 42146299

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

N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 42146299) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• PubChem CID: 42146299
• Molecular Formula: C19H19N3O5S
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.10
• IUPAC Name: N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1nc2cc3c(cc2s1)OCCO3
• InChI: InChI=1S/C19H19N3O5S/c1-10(2)16(21-17(23)12-4-3-5-25-12)18(24)22-19-20-11-8-13-14(9-15(11)28-19)27-7-6-26-13/h3-5,8-10,16H,6-7H2,1-2H3,(H,21,23)(H,20,22,24)/t16-/m0/s1
• InChIKey: COLYGMWTBICZHA-INIZCTEOSA-N
• XLogP: 3.05
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	3.05
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)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide (CID 42146299) is N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide.

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

The canonical SMILES for N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is CC(C)[C@H](NC(=O)c1ccco1)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)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

The InChIKey is COLYGMWTBICZHA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-10(2)16(21-17(23)12-4-3-5-25-12)18(24)22-19-20-11-8-13-14(9-15(11)28-19)27-7-6-26-13/h3-5,8-10,16H,6-7H2,1-2H3,(H,21,23)(H,20,22,24)/t16-/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)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide?

N-[(2S)-1-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 3.05, 5 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)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 42146299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).