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

C20H14F4N4O2S — CID 118734996

IUPAC3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)c(F)c4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C20H14F4N4O2S/c1-28-8-12(17(27-28)18(23)24)19(29)25-11-3-5-16-15(7-11)26-20(30-16)31-9-10-2-4-13(21)14(22)6-10/h2-8,18H,9H2,1H3,(H,25,29)
InChIKeyZURAVMSGTAAZRX-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.32
Rot. Bonds6

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

3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 118734996) has the molecular formula C20H14F4N4O2S and a molecular weight of 450.42 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
PubChem CID118734996
Molecular FormulaC20H14F4N4O2S
Molecular Weight450.42 g/mol
Exact Mass450.08
IUPAC Name3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)c(F)c4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C20H14F4N4O2S/c1-28-8-12(17(27-28)18(23)24)19(29)25-11-3-5-16-15(7-11)26-20(30-16)31-9-10-2-4-13(21)14(22)6-10/h2-8,18H,9H2,1H3,(H,25,29)
InChIKeyZURAVMSGTAAZRX-UHFFFAOYSA-N
XLogP5.32
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118734992
N-[2-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118735004
N-(3,4-difluorophenyl)-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906986
2-[(2-fluorophenyl)methylsulfanyl]-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 9490452
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
N-[4-[(dicyanomethylideneamino)oxymethyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 146322675
4-chloro-2-fluoro-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 25474421
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 32608793
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
5-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-2-fluorobenzoic acid
CID 102810114
N-[2,3-difluoro-6-(4-fluorophenyl)phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 134308060

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide (CID 118734996) is 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4ccc(F)c(F)c4)nc3c2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is ZURAVMSGTAAZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O2S/c1-28-8-12(17(27-28)18(23)24)19(29)25-11-3-5-16-15(7-11)26-20(30-16)31-9-10-2-4-13(21)14(22)6-10/h2-8,18H,9H2,1H3,(H,25,29).
What are the key properties of 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118734996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).