1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C21H15F3N2O3S — CID 177198856

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc(F)c2)s1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C21H15F3N2O3S/c22-14-3-1-2-12(8-14)9-15-11-25-19(30-15)26-18(27)20(6-7-20)13-4-5-16-17(10-13)29-21(23,24)28-16/h1-5,8,10-11H,6-7,9H2,(H,25,26,27)
InChIKeyINQCTOMVOBLHBB-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.86
Rot. Bonds5

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 177198856) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID177198856
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc(F)c2)s1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C21H15F3N2O3S/c22-14-3-1-2-12(8-14)9-15-11-25-19(30-15)26-18(27)20(6-7-20)13-4-5-16-17(10-13)29-21(23,24)28-16/h1-5,8,10-11H,6-7,9H2,(H,25,26,27)
InChIKeyINQCTOMVOBLHBB-UHFFFAOYSA-N
XLogP4.86
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 177198856) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1ncc(Cc2cccc(F)c2)s1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is INQCTOMVOBLHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c22-14-3-1-2-12(8-14)9-15-11-25-19(30-15)26-18(27)20(6-7-20)13-4-5-16-17(10-13)29-21(23,24)28-16/h1-5,8,10-11H,6-7,9H2,(H,25,26,27).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 432.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 177198856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).