(2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C20H23N3O4S — CID 30176278

About (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 30176278) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 30176278
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21)c1cccs1
• InChI: InChI=1S/C20H23N3O4S/c1-13(24)21-14(18-9-6-10-28-18)11-19(25)23-12-17(20(26)22(2)3)27-16-8-5-4-7-15(16)23/h4-10,14,17H,11-12H2,1-3H3,(H,21,24)/t14-,17-/m0/s1
• InChIKey: CPKCKPQPJWLYBJ-YOEHRIQHSA-N
• XLogP: 2.20
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 30176278) is (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N[C@@H](CC(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21)c1cccs1.

What is the InChIKey of (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is CPKCKPQPJWLYBJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13(24)21-14(18-9-6-10-28-18)11-19(25)23-12-17(20(26)22(2)3)27-16-8-5-4-7-15(16)23/h4-10,14,17H,11-12H2,1-3H3,(H,21,24)/t14-,17-/m0/s1.

What are the key properties of (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(3S)-3-acetamido-3-thiophen-2-ylpropanoyl]-N,N-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 30176278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).