(2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H18N2O3S2 — CID 97104647

About (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97104647) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 97104647
• Molecular Formula: C19H18N2O3S2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.08
• IUPAC Name: (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C
• InChI: InChI=1S/C19H18N2O3S2/c1-11-16(26-19(21-11)15-8-5-9-25-15)10-20-18(22)17-12(2)23-13-6-3-4-7-14(13)24-17/h3-9,12,17H,10H2,1-2H3,(H,20,22)/t12-,17+/m0/s1
• InChIKey: FUOCELKMKYESDP-YVEFUNNKSA-N
• XLogP: 4.02
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97104647) is (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1nc(-c2cccs2)sc1CNC(=O)[C@@H]1Oc2ccccc2O[C@H]1C.

What is the InChIKey of (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is FUOCELKMKYESDP-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-11-16(26-19(21-11)15-8-5-9-25-15)10-20-18(22)17-12(2)23-13-6-3-4-7-14(13)24-17/h3-9,12,17H,10H2,1-2H3,(H,20,22)/t12-,17+/m0/s1.

What are the key properties of (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-methyl-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97104647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).