(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C19H21N3O4S — CID 29131744

About (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 29131744) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 29131744
• Molecular Formula: C19H21N3O4S
• Molecular Weight: 387.46 g/mol
• Exact Mass: 387.13
• IUPAC Name: (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CSCC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)Nc1ccccn1
• InChI: InChI=1S/C19H21N3O4S/c1-27-11-9-13(18(23)22-17-8-4-5-10-20-17)21-19(24)16-12-25-14-6-2-3-7-15(14)26-16/h2-8,10,13,16H,9,11-12H2,1H3,(H,21,24)(H,20,22,23)/t13-,16-/m0/s1
• InChIKey: VWXHVPOYNIDLAG-BBRMVZONSA-N
• XLogP: 2.10
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.46
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 29131744) is (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CSCC[C@H](NC(=O)[C@@H]1COc2ccccc2O1)C(=O)Nc1ccccn1.

What is the InChIKey of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is VWXHVPOYNIDLAG-BBRMVZONSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-27-11-9-13(18(23)22-17-8-4-5-10-20-17)21-19(24)16-12-25-14-6-2-3-7-15(14)26-16/h2-8,10,13,16H,9,11-12H2,1H3,(H,21,24)(H,20,22,23)/t13-,16-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-methylsulfanyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 29131744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).