4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide

C27H35FN2O4S — CID 123199015

About 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide

4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide (PubChem CID 123199015) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
• PubChem CID: 123199015
• Molecular Formula: C27H35FN2O4S
• Molecular Weight: 502.65 g/mol
• Exact Mass: 502.23
• IUPAC Name: 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
• SMILES: CCCNC(=O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1
• InChI: InChI=1S/C27H35FN2O4S/c1-3-15-29-26(31)27(13-16-34-17-14-27)23-11-10-22(24(28)18-23)19-30-20(2)9-12-25(35(30,32)33)21-7-5-4-6-8-21/h4-8,10-11,18,20,25H,3,9,12-17,19H2,1-2H3,(H,29,31)
• InChIKey: BTUIELULHAGUJI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.65
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide?

The IUPAC name of 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide (CID 123199015) is 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide.

What is the SMILES notation for 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide?

The canonical SMILES for 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide is CCCNC(=O)C1(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CCOCC1.

What is the InChIKey of 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide?

The InChIKey is BTUIELULHAGUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-3-15-29-26(31)27(13-16-34-17-14-27)23-11-10-22(24(28)18-23)19-30-20(2)9-12-25(35(30,32)33)21-7-5-4-6-8-21/h4-8,10-11,18,20,25H,3,9,12-17,19H2,1-2H3,(H,29,31).

What are the key properties of 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide?

4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide has a molecular weight of 502.65 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide is sourced from PubChem (CID 123199015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).