N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C21H15F2N5O2S — CID 118735004

IUPACN-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C21H15F2N5O2S/c1-28-10-15(18(27-28)19(22)23)20(29)25-14-6-7-17-16(8-14)26-21(30-17)31-11-13-4-2-12(9-24)3-5-13/h2-8,10,19H,11H2,1H3,(H,25,29)
InChIKeyRZPFTYFRPGYKNJ-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.92
Rot. Bonds6

About N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 118735004) has the molecular formula C21H15F2N5O2S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID118735004
Molecular FormulaC21H15F2N5O2S
Molecular Weight439.45 g/mol
Exact Mass439.09
IUPAC NameN-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C21H15F2N5O2S/c1-28-10-15(18(27-28)19(22)23)20(29)25-14-6-7-17-16(8-14)26-21(30-17)31-11-13-4-2-12(9-24)3-5-13/h2-8,10,19H,11H2,1H3,(H,25,29)
InChIKeyRZPFTYFRPGYKNJ-UHFFFAOYSA-N
XLogP4.92
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 118734996
N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118734992
N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 146322675
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 9490452
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino] 4-ethylbenzoate
CID 174988628
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
N-[4-[(4-cyanophenyl)carbamoyl]phenyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 121080000
3-(difluoromethyl)-N-[2-fluoro-6-(3-fluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 162541328

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 118735004) is N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(C#N)cc4)nc3c2)c(C(F)F)n1.
What is the InChIKey of N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is RZPFTYFRPGYKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2S/c1-28-10-15(18(27-28)19(22)23)20(29)25-14-6-7-17-16(8-14)26-21(30-17)31-11-13-4-2-12(9-24)3-5-13/h2-8,10,19H,11H2,1H3,(H,25,29).
What are the key properties of N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118735004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).