5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide

C26H28F2N4O4S — CID 143627088

IUPAC5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
SMILESC=C1CS(=O)C[C@@H](c2cc(F)cc(F)c2)N1CC(=O)Nc1ccc2c(c1)CC(C(=O)NC)(N(C)C=O)C2
InChIInChI=1S/C26H28F2N4O4S/c1-16-13-37(36)14-23(18-6-20(27)9-21(28)7-18)32(16)12-24(34)30-22-5-4-17-10-26(25(35)29-2,31(3)15-33)11-19(17)8-22/h4-9,15,23H,1,10-14H2,2-3H3,(H,29,35)(H,30,34)/t23-,26?,37?/m0/s1
InChIKeyAEKBZAUXSYJRFG-WGBFWBEVSA-N
MW530.60 g/mol
LogP1.89
Rot. Bonds7

About 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide

5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide (PubChem CID 143627088) has the molecular formula C26H28F2N4O4S and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
PubChem CID143627088
Molecular FormulaC26H28F2N4O4S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC Name5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide
SMILESC=C1CS(=O)C[C@@H](c2cc(F)cc(F)c2)N1CC(=O)Nc1ccc2c(c1)CC(C(=O)NC)(N(C)C=O)C2
InChIInChI=1S/C26H28F2N4O4S/c1-16-13-37(36)14-23(18-6-20(27)9-21(28)7-18)32(16)12-24(34)30-22-5-4-17-10-26(25(35)29-2,31(3)15-33)11-19(17)8-22/h4-9,15,23H,1,10-14H2,2-3H3,(H,29,35)(H,30,34)/t23-,26?,37?/m0/s1
InChIKeyAEKBZAUXSYJRFG-WGBFWBEVSA-N
XLogP1.89
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?
The IUPAC name of 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide (CID 143627088) is 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide.
What is the SMILES notation for 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?
The canonical SMILES for 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide is C=C1CS(=O)C[C@@H](c2cc(F)cc(F)c2)N1CC(=O)Nc1ccc2c(c1)CC(C(=O)NC)(N(C)C=O)C2.
What is the InChIKey of 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?
The InChIKey is AEKBZAUXSYJRFG-WGBFWBEVSA-N. The full InChI is InChI=1S/C26H28F2N4O4S/c1-16-13-37(36)14-23(18-6-20(27)9-21(28)7-18)32(16)12-24(34)30-22-5-4-17-10-26(25(35)29-2,31(3)15-33)11-19(17)8-22/h4-9,15,23H,1,10-14H2,2-3H3,(H,29,35)(H,30,34)/t23-,26?,37?/m0/s1.
What are the key properties of 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide?
5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(3R)-3-(3,5-difluorophenyl)-5-methylidene-1-oxo-1,4-thiazinan-4-yl]acetyl]amino]-2-[formyl(methyl)amino]-N-methyl-1,3-dihydroindene-2-carboxamide is sourced from PubChem (CID 143627088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).