2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide

C25H26F2N4O5S — CID 71158884

IUPAC2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide
SMILESCC1C=C(NC(=O)CN2C(=O)CS(=O)CC2c2cc(F)cc(F)c2)C=C2C[C@]3(CC21)C(=O)NC(=O)N3C
InChIInChI=1S/C25H26F2N4O5S/c1-13-3-18(6-15-8-25(9-19(13)15)23(34)29-24(35)30(25)2)28-21(32)10-31-20(11-37(36)12-22(31)33)14-4-16(26)7-17(27)5-14/h3-7,13,19-20H,8-12H2,1-2H3,(H,28,32)(H,29,34,35)/t13?,19?,20?,25-,37?/m0/s1
InChIKeySZIFQBYMZYETPQ-YEWOMLMFSA-N
MW532.57 g/mol
LogP1.50
Rot. Bonds4

About 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide

2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide (PubChem CID 71158884) has the molecular formula C25H26F2N4O5S and a molecular weight of 532.57 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide
PubChem CID71158884
Molecular FormulaC25H26F2N4O5S
Molecular Weight532.57 g/mol
Exact Mass532.16
IUPAC Name2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide
SMILESCC1C=C(NC(=O)CN2C(=O)CS(=O)CC2c2cc(F)cc(F)c2)C=C2C[C@]3(CC21)C(=O)NC(=O)N3C
InChIInChI=1S/C25H26F2N4O5S/c1-13-3-18(6-15-8-25(9-19(13)15)23(34)29-24(35)30(25)2)28-21(32)10-31-20(11-37(36)12-22(31)33)14-4-16(26)7-17(27)5-14/h3-7,13,19-20H,8-12H2,1-2H3,(H,28,32)(H,29,34,35)/t13?,19?,20?,25-,37?/m0/s1
InChIKeySZIFQBYMZYETPQ-YEWOMLMFSA-N
XLogP1.50
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide?
The IUPAC name of 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide (CID 71158884) is 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide is CC1C=C(NC(=O)CN2C(=O)CS(=O)CC2c2cc(F)cc(F)c2)C=C2C[C@]3(CC21)C(=O)NC(=O)N3C.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide?
The InChIKey is SZIFQBYMZYETPQ-YEWOMLMFSA-N. The full InChI is InChI=1S/C25H26F2N4O5S/c1-13-3-18(6-15-8-25(9-19(13)15)23(34)29-24(35)30(25)2)28-21(32)10-31-20(11-37(36)12-22(31)33)14-4-16(26)7-17(27)5-14/h3-7,13,19-20H,8-12H2,1-2H3,(H,28,32)(H,29,34,35)/t13?,19?,20?,25-,37?/m0/s1.
What are the key properties of 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide?
2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide has a molecular weight of 532.57 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)-1,5-dioxo-1,4-thiazinan-4-yl]-N-[(2R)-1',7-dimethyl-2',4'-dioxospiro[1,3,7,7a-tetrahydroindene-2,5'-imidazolidine]-5-yl]acetamide is sourced from PubChem (CID 71158884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).