4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine

C34H33F2N5O5S — CID 176673154

IUPAC4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine
SMILESCc1nnc(-c2c(C)nc(CC(C)C)c(C(N)=O)c2-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)o1.c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25F2N5O3S.C8H8O2/c1-12(2)9-18-22(24(29)34)23(21(13(3)31-18)26-33-32-14(4)36-26)19-7-8-20(37-19)25(35)30-11-15-5-6-16(27)17(28)10-15;1-2-4-8-7(3-1)9-5-6-10-8/h5-8,10,12H,9,11H2,1-4H3,(H2,29,34)(H,30,35);1-4H,5-6H2
InChIKeyUXSZRVDECWFJRH-UHFFFAOYSA-N
MW661.73 g/mol
LogP6.44
Rot. Bonds8

About 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine

4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine (PubChem CID 176673154) has the molecular formula C34H33F2N5O5S and a molecular weight of 661.73 g/mol. Its IUPAC name is 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine
PubChem CID176673154
Molecular FormulaC34H33F2N5O5S
Molecular Weight661.73 g/mol
Exact Mass661.22
IUPAC Name4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine
SMILESCc1nnc(-c2c(C)nc(CC(C)C)c(C(N)=O)c2-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)o1.c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25F2N5O3S.C8H8O2/c1-12(2)9-18-22(24(29)34)23(21(13(3)31-18)26-33-32-14(4)36-26)19-7-8-20(37-19)25(35)30-11-15-5-6-16(27)17(28)10-15;1-2-4-8-7(3-1)9-5-6-10-8/h5-8,10,12H,9,11H2,1-4H3,(H2,29,34)(H,30,35);1-4H,5-6H2
InChIKeyUXSZRVDECWFJRH-UHFFFAOYSA-N
XLogP6.44
TPSA142.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine (CID 176673154) is 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine is Cc1nnc(-c2c(C)nc(CC(C)C)c(C(N)=O)c2-c2ccc(C(=O)NCc3ccc(F)c(F)c3)s2)o1.c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine?
The InChIKey is UXSZRVDECWFJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3S.C8H8O2/c1-12(2)9-18-22(24(29)34)23(21(13(3)31-18)26-33-32-14(4)36-26)19-7-8-20(37-19)25(35)30-11-15-5-6-16(27)17(28)10-15;1-2-4-8-7(3-1)9-5-6-10-8/h5-8,10,12H,9,11H2,1-4H3,(H2,29,34)(H,30,35);1-4H,5-6H2.
What are the key properties of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine?
4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine has a molecular weight of 661.73 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)pyridine-3-carboxamide;2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 176673154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).