N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H21N3O4S2 — CID 42651549

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

N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42651549) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 42651549
• Molecular Formula: C18H21N3O4S2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.10
• IUPAC Name: N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CSCC[C@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1ncc(C)s1
• InChI: InChI=1S/C18H21N3O4S2/c1-11-9-19-18(27-11)21-16(22)12(7-8-26-2)20-17(23)15-10-24-13-5-3-4-6-14(13)25-15/h3-6,9,12,15H,7-8,10H2,1-2H3,(H,20,23)(H,19,21,22)/t12-,15?/m0/s1
• InChIKey: NUSBOCWJFVUICE-SFVWDYPZSA-N
• XLogP: 2.47
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42651549) is N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CSCC[C@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1ncc(C)s1.

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

The InChIKey is NUSBOCWJFVUICE-SFVWDYPZSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-11-9-19-18(27-11)21-16(22)12(7-8-26-2)20-17(23)15-10-24-13-5-3-4-6-14(13)25-15/h3-6,9,12,15H,7-8,10H2,1-2H3,(H,20,23)(H,19,21,22)/t12-,15?/m0/s1.

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

N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methylsulfanyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42651549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).