2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid

C18H19F2N3O4S — CID 167882644

IUPAC2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid
SMILESCc1csc(N2CCC(C(=O)Nc3ccc(OC(F)F)c(C(=O)O)c3)CC2)n1
InChIInChI=1S/C18H19F2N3O4S/c1-10-9-28-18(21-10)23-6-4-11(5-7-23)15(24)22-12-2-3-14(27-17(19)20)13(8-12)16(25)26/h2-3,8-9,11,17H,4-7H2,1H3,(H,22,24)(H,25,26)
InChIKeyVGOWOBZEUMGMMT-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.61
Rot. Bonds6

About 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid

2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid (PubChem CID 167882644) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid
PubChem CID167882644
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC Name2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid
SMILESCc1csc(N2CCC(C(=O)Nc3ccc(OC(F)F)c(C(=O)O)c3)CC2)n1
InChIInChI=1S/C18H19F2N3O4S/c1-10-9-28-18(21-10)23-6-4-11(5-7-23)15(24)22-12-2-3-14(27-17(19)20)13(8-12)16(25)26/h2-3,8-9,11,17H,4-7H2,1H3,(H,22,24)(H,25,26)
InChIKeyVGOWOBZEUMGMMT-UHFFFAOYSA-N
XLogP3.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid (CID 167882644) is 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid is Cc1csc(N2CCC(C(=O)Nc3ccc(OC(F)F)c(C(=O)O)c3)CC2)n1.
What is the InChIKey of 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid?
The InChIKey is VGOWOBZEUMGMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-10-9-28-18(21-10)23-6-4-11(5-7-23)15(24)22-12-2-3-14(27-17(19)20)13(8-12)16(25)26/h2-3,8-9,11,17H,4-7H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid?
2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid has a molecular weight of 411.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-[[1-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 167882644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).