5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide

C19H15ClF2N4O3S — CID 19448537

IUPAC5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)c(C)c1Cl
InChIInChI=1S/C19H15ClF2N4O3S/c1-9-16(20)10(2)26(25-9)8-12-4-6-14(28-12)17(27)24-19-23-13-5-3-11(29-18(21)22)7-15(13)30-19/h3-7,18H,8H2,1-2H3,(H,23,24,27)
InChIKeyQDGMEKOCGRYQPX-UHFFFAOYSA-N
MW452.87 g/mol
LogP5.26
Rot. Bonds6

About 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 19448537) has the molecular formula C19H15ClF2N4O3S and a molecular weight of 452.87 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
PubChem CID19448537
Molecular FormulaC19H15ClF2N4O3S
Molecular Weight452.87 g/mol
Exact Mass452.05
IUPAC Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)c(C)c1Cl
InChIInChI=1S/C19H15ClF2N4O3S/c1-9-16(20)10(2)26(25-9)8-12-4-6-14(28-12)17(27)24-19-23-13-5-3-11(29-18(21)22)7-15(13)30-19/h3-7,18H,8H2,1-2H3,(H,23,24,27)
InChIKeyQDGMEKOCGRYQPX-UHFFFAOYSA-N
XLogP5.26
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.87
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide (CID 19448537) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3nc4ccc(OC(F)F)cc4s3)o2)c(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is QDGMEKOCGRYQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O3S/c1-9-16(20)10(2)26(25-9)8-12-4-6-14(28-12)17(27)24-19-23-13-5-3-11(29-18(21)22)7-15(13)30-19/h3-7,18H,8H2,1-2H3,(H,23,24,27).
What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide?
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 452.87 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 19448537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).