3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide

C24H29N3O4S — CID 131974849

About 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide

3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide (PubChem CID 131974849) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
• PubChem CID: 131974849
• Molecular Formula: C24H29N3O4S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.19
• IUPAC Name: 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide
• SMILES: CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)CCc1ccc2c(c1)OC[C@@H](O)N2
• InChI: InChI=1S/C24H29N3O4S/c1-32-21-7-3-2-5-17(21)19-6-4-12-27(19)24(30)14-25-22(28)11-9-16-8-10-18-20(13-16)31-15-23(29)26-18/h2-3,5,7-8,10,13,19,23,26,29H,4,6,9,11-12,14-15H2,1H3,(H,25,28)/t19-,23-/m1/s1
• InChIKey: GCSWTQRXZRXZQS-AUSIDOKSSA-N
• XLogP: 2.94
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?

The IUPAC name of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide (CID 131974849) is 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide.

What is the SMILES notation for 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?

The canonical SMILES for 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide is CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)CCc1ccc2c(c1)OC[C@@H](O)N2.

What is the InChIKey of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?

The InChIKey is GCSWTQRXZRXZQS-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-32-21-7-3-2-5-17(21)19-6-4-12-27(19)24(30)14-25-22(28)11-9-16-8-10-18-20(13-16)31-15-23(29)26-18/h2-3,5,7-8,10,13,19,23,26,29H,4,6,9,11-12,14-15H2,1H3,(H,25,28)/t19-,23-/m1/s1.

What are the key properties of 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide?

3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide has a molecular weight of 455.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-hydroxy-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 131974849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).