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

C21H18F2N4O3S — CID 118734990

IUPAC3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)F)ccc3o2)cc1
InChIInChI=1S/C21H18F2N4O3S/c1-27-10-15(18(26-27)19(22)23)20(28)24-13-5-8-17-16(9-13)25-21(30-17)31-11-12-3-6-14(29-2)7-4-12/h3-10,19H,11H2,1-2H3,(H,24,28)
InChIKeyIQSZHQCZMKTMJM-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.05
Rot. Bonds7

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

3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 118734990) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
PubChem CID118734990
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)F)ccc3o2)cc1
InChIInChI=1S/C21H18F2N4O3S/c1-27-10-15(18(26-27)19(22)23)20(28)24-13-5-8-17-16(9-13)25-21(30-17)31-11-12-3-6-14(29-2)7-4-12/h3-10,19H,11H2,1-2H3,(H,24,28)
InChIKeyIQSZHQCZMKTMJM-UHFFFAOYSA-N
XLogP5.05
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide (CID 118734990) is 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide is COc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)F)ccc3o2)cc1.
What is the InChIKey of 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is IQSZHQCZMKTMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-27-10-15(18(26-27)19(22)23)20(28)24-13-5-8-17-16(9-13)25-21(30-17)31-11-12-3-6-14(29-2)7-4-12/h3-10,19H,11H2,1-2H3,(H,24,28).
What are the key properties of 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide?
3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118734990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).