N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide

C23H22N2O4S2 — CID 34053859

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide (PubChem CID 34053859) has the molecular formula C23H22N2O4S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
• PubChem CID: 34053859
• Molecular Formula: C23H22N2O4S2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.10
• IUPAC Name: N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide
• SMILES: O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccccc1SC[C@H]1CCCO1
• InChI: InChI=1S/C23H22N2O4S2/c26-22(17-5-1-2-6-21(17)30-13-16-4-3-9-27-16)25-23-24-18(14-31-23)15-7-8-19-20(12-15)29-11-10-28-19/h1-2,5-8,12,14,16H,3-4,9-11,13H2,(H,24,25,26)/t16-/m1/s1
• InChIKey: YWYQHCCLRALORP-MRXNPFEDSA-N
• XLogP: 5.10
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?

The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide (CID 34053859) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide.

What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?

The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide is O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccccc1SC[C@H]1CCCO1.

What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?

The InChIKey is YWYQHCCLRALORP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N2O4S2/c26-22(17-5-1-2-6-21(17)30-13-16-4-3-9-27-16)25-23-24-18(14-31-23)15-7-8-19-20(12-15)29-11-10-28-19/h1-2,5-8,12,14,16H,3-4,9-11,13H2,(H,24,25,26)/t16-/m1/s1.

What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide?

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide has a molecular weight of 454.57 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzamide is sourced from PubChem (CID 34053859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).