4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane

C15H14BrF2N5O4S — CID 171819173

IUPAC4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane
SMILESCC.COc1c(Br)cc(C(=O)Nc2nnc(-n3nccc3C(F)F)s2)oc1=O
InChIInChI=1S/C13H8BrF2N5O4S.C2H6/c1-24-8-5(14)4-7(25-11(8)23)10(22)18-12-19-20-13(26-12)21-6(9(15)16)2-3-17-21;1-2/h2-4,9H,1H3,(H,18,19,22);1-2H3
InChIKeyBSIZAGLCIGUGJD-UHFFFAOYSA-N
MW478.28 g/mol
LogP3.66
Rot. Bonds5

About 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane

4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane (PubChem CID 171819173) has the molecular formula C15H14BrF2N5O4S and a molecular weight of 478.28 g/mol. Its IUPAC name is 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane.

Molecular Properties

Compound Name4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane
PubChem CID171819173
Molecular FormulaC15H14BrF2N5O4S
Molecular Weight478.28 g/mol
Exact Mass476.99
IUPAC Name4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane
SMILESCC.COc1c(Br)cc(C(=O)Nc2nnc(-n3nccc3C(F)F)s2)oc1=O
InChIInChI=1S/C13H8BrF2N5O4S.C2H6/c1-24-8-5(14)4-7(25-11(8)23)10(22)18-12-19-20-13(26-12)21-6(9(15)16)2-3-17-21;1-2/h2-4,9H,1H3,(H,18,19,22);1-2H3
InChIKeyBSIZAGLCIGUGJD-UHFFFAOYSA-N
XLogP3.66
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
CID 171819252
N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(1-bicyclo[1.1.1]pentanylamino)-5-methoxy-6-oxopyran-2-carboxamide
CID 171819241
cesium;carbanide;4-(2,6-dimethoxyphenyl)-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide;ethane
CID 172588859
4-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
CID 171818961
4-[[3-(2-hydroxypropan-2-yl)-1-bicyclo[1.1.1]pentanyl]amino]-5-methoxy-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
CID 171818999
N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dicyanophenyl)-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
CID 172588904
N-[5-(5-acetamidopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-anilino-5-(2-methoxyethoxy)-6-oxopyran-2-carboxamide
CID 172587752
N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-(1-hydroxy-3-methoxypropan-2-yl)oxy-6-oxopyran-2-carboxamide
CID 172588721
N-[5-(4-fluoro-5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-5-methoxy-4-(2-methoxyethylamino)-6-oxopyran-2-carboxamide
CID 171819066
4-(3-cyano-2-pyridinyl)-5-(2-methoxyethoxy)-N-[5-(5-methylpyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-6-oxopyran-2-carboxamide
CID 172588758
N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-5-[(1R,2R)-2-hydroxycyclopentyl]oxy-6-oxopyran-2-carboxamide
CID 172588664
N-[5-(5-aminopyrazol-1-yl)-1,3,4-thiadiazol-2-yl]-4-(2,6-dimethoxyphenyl)-6-oxo-5-(2-thiomorpholin-4-ylethoxy)pyran-2-carboxamide
CID 172588631

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane?
The IUPAC name of 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane (CID 171819173) is 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane.
What is the SMILES notation for 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane?
The canonical SMILES for 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane is CC.COc1c(Br)cc(C(=O)Nc2nnc(-n3nccc3C(F)F)s2)oc1=O.
What is the InChIKey of 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane?
The InChIKey is BSIZAGLCIGUGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N5O4S.C2H6/c1-24-8-5(14)4-7(25-11(8)23)10(22)18-12-19-20-13(26-12)21-6(9(15)16)2-3-17-21;1-2/h2-4,9H,1H3,(H,18,19,22);1-2H3.
What are the key properties of 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane?
4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane has a molecular weight of 478.28 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[5-(difluoromethyl)pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]-5-methoxy-6-oxopyran-2-carboxamide;ethane is sourced from PubChem (CID 171819173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).