N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide

C29H25ClN4O6S — CID 126568009

About N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide (PubChem CID 126568009) has the molecular formula C29H25ClN4O6S and a molecular weight of 593.06 g/mol. Its IUPAC name is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide
• PubChem CID: 126568009
• Molecular Formula: C29H25ClN4O6S
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.12
• IUPAC Name: N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide
• SMILES: O=C1CS(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)ccc2N1
• InChI: InChI=1S/C29H25ClN4O6S/c30-19-7-9-21-20(14-19)29(40-28(38)33-21)10-11-34(16-29)27(37)23(12-17-4-2-1-3-5-17)32-26(36)18-6-8-22-24(13-18)41(39)15-25(35)31-22/h1-9,13-14,23H,10-12,15-16H2,(H,31,35)(H,32,36)(H,33,38)/t23-,29?,41?/m0/s1
• InChIKey: LZPHWVQXYMPPDY-DPNGEBMGSA-N
• XLogP: 3.43
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide?

The IUPAC name of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide (CID 126568009) is N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide.

What is the SMILES notation for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide?

The canonical SMILES for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide is O=C1CS(=O)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)ccc2N1.

What is the InChIKey of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide?

The InChIKey is LZPHWVQXYMPPDY-DPNGEBMGSA-N. The full InChI is InChI=1S/C29H25ClN4O6S/c30-19-7-9-21-20(14-19)29(40-28(38)33-21)10-11-34(16-29)27(37)23(12-17-4-2-1-3-5-17)32-26(36)18-6-8-22-24(13-18)41(39)15-25(35)31-22/h1-9,13-14,23H,10-12,15-16H2,(H,31,35)(H,32,36)(H,33,38)/t23-,29?,41?/m0/s1.

What are the key properties of N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide?

N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide has a molecular weight of 593.06 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1,3-dioxo-4H-1λ4,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 126568009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).