[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium

C35H45F2N4O4S+ — CID 146452282

IUPAC[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium
SMILESCOc1cc(N2CCC([N+](C)(C)C)CC2)ccc1-c1csc(CNC(=O)C2(CC(=O)OC(C)(C)C)Cc3cc(F)c(F)cc3C2)n1
InChIInChI=1S/C35H44F2N4O4S/c1-34(2,3)45-32(42)19-35(17-22-14-27(36)28(37)15-23(22)18-35)33(43)38-20-31-39-29(21-46-31)26-9-8-24(16-30(26)44-7)40-12-10-25(11-13-40)41(4,5)6/h8-9,14-16,21,25H,10-13,17-20H2,1-7H3/p+1
InChIKeyKERKQGMIVBFTBE-UHFFFAOYSA-O
MW655.83 g/mol
LogP5.91
Rot. Bonds9

About [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium

[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium (PubChem CID 146452282) has the molecular formula C35H45F2N4O4S+ and a molecular weight of 655.83 g/mol. Its IUPAC name is [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium.

Molecular Properties

Compound Name[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium
PubChem CID146452282
Molecular FormulaC35H45F2N4O4S+
Molecular Weight655.83 g/mol
Exact Mass655.31
IUPAC Name[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium
SMILESCOc1cc(N2CCC([N+](C)(C)C)CC2)ccc1-c1csc(CNC(=O)C2(CC(=O)OC(C)(C)C)Cc3cc(F)c(F)cc3C2)n1
InChIInChI=1S/C35H44F2N4O4S/c1-34(2,3)45-32(42)19-35(17-22-14-27(36)28(37)15-23(22)18-35)33(43)38-20-31-39-29(21-46-31)26-9-8-24(16-30(26)44-7)40-12-10-25(11-13-40)41(4,5)6/h8-9,14-16,21,25H,10-13,17-20H2,1-7H3/p+1
InChIKeyKERKQGMIVBFTBE-UHFFFAOYSA-O
XLogP5.91
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium?
The IUPAC name of [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium (CID 146452282) is [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium.
What is the SMILES notation for [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium?
The canonical SMILES for [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium is COc1cc(N2CCC([N+](C)(C)C)CC2)ccc1-c1csc(CNC(=O)C2(CC(=O)OC(C)(C)C)Cc3cc(F)c(F)cc3C2)n1.
What is the InChIKey of [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium?
The InChIKey is KERKQGMIVBFTBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H44F2N4O4S/c1-34(2,3)45-32(42)19-35(17-22-14-27(36)28(37)15-23(22)18-35)33(43)38-20-31-39-29(21-46-31)26-9-8-24(16-30(26)44-7)40-12-10-25(11-13-40)41(4,5)6/h8-9,14-16,21,25H,10-13,17-20H2,1-7H3/p+1.
What are the key properties of [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium?
[1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium has a molecular weight of 655.83 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[[[5,6-difluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-thiazol-4-yl]-3-methoxyphenyl]piperidin-4-yl]-trimethylazanium is sourced from PubChem (CID 146452282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).