2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C31H36F2N4O6S2 — CID 146469359

IUPAC2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESCOc1ccc(S(=O)(=O)N2CCC([N+](C)(C)C)CC2)cc1-c1csc(N(C)C(=O)C2(CC(=O)[O-])Cc3cc(F)c(F)cc3C2)n1
InChIInChI=1S/C31H36F2N4O6S2/c1-35(29(40)31(17-28(38)39)15-19-12-24(32)25(33)13-20(19)16-31)30-34-26(18-44-30)23-14-22(6-7-27(23)43-5)45(41,42)36-10-8-21(9-11-36)37(2,3)4/h6-7,12-14,18,21H,8-11,15-17H2,1-5H3
InChIKeyZSOOHAMXGFLJDU-UHFFFAOYSA-N
MW662.78 g/mol
LogP2.84
Rot. Bonds9

About 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 146469359) has the molecular formula C31H36F2N4O6S2 and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Name2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
PubChem CID146469359
Molecular FormulaC31H36F2N4O6S2
Molecular Weight662.78 g/mol
Exact Mass662.20
IUPAC Name2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESCOc1ccc(S(=O)(=O)N2CCC([N+](C)(C)C)CC2)cc1-c1csc(N(C)C(=O)C2(CC(=O)[O-])Cc3cc(F)c(F)cc3C2)n1
InChIInChI=1S/C31H36F2N4O6S2/c1-35(29(40)31(17-28(38)39)15-19-12-24(32)25(33)13-20(19)16-31)30-34-26(18-44-30)23-14-22(6-7-27(23)43-5)45(41,42)36-10-8-21(9-11-36)37(2,3)4/h6-7,12-14,18,21H,8-11,15-17H2,1-5H3
InChIKeyZSOOHAMXGFLJDU-UHFFFAOYSA-N
XLogP2.84
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.78
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[5,6-difluoro-2-[[4-[2-methoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146452303
2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
CID 128997282
1-(4-chlorophenyl)sulfonyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 16861657
1-(3,4-dimethoxyphenyl)sulfonyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 100795659
N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55722629
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4188572
N-(3,4-difluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549818
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
1-(3,4-difluorophenyl)sulfonyl-N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 31892415
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26207711

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The IUPAC name of 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 146469359) is 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.
What is the SMILES notation for 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The canonical SMILES for 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is COc1ccc(S(=O)(=O)N2CCC([N+](C)(C)C)CC2)cc1-c1csc(N(C)C(=O)C2(CC(=O)[O-])Cc3cc(F)c(F)cc3C2)n1.
What is the InChIKey of 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The InChIKey is ZSOOHAMXGFLJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O6S2/c1-35(29(40)31(17-28(38)39)15-19-12-24(32)25(33)13-20(19)16-31)30-34-26(18-44-30)23-14-22(6-7-27(23)43-5)45(41,42)36-10-8-21(9-11-36)37(2,3)4/h6-7,12-14,18,21H,8-11,15-17H2,1-5H3.
What are the key properties of 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 662.78 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-difluoro-2-[[4-[2-methoxy-5-[4-(trimethylazaniumyl)piperidin-1-yl]sulfonylphenyl]-1,3-thiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 146469359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).