N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H17F3N4O3S — CID 118734989

IUPACN-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C21H17F3N4O3S/c1-28-10-15(18(27-28)21(22,23)24)19(29)25-13-5-8-17-16(9-13)26-20(31-17)32-11-12-3-6-14(30-2)7-4-12/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyDFJPHEUZPLWHCI-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.13
Rot. Bonds6

About N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118734989) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118734989
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC NameN-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C21H17F3N4O3S/c1-28-10-15(18(27-28)21(22,23)24)19(29)25-13-5-8-17-16(9-13)26-20(31-17)32-11-12-3-6-14(30-2)7-4-12/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyDFJPHEUZPLWHCI-UHFFFAOYSA-N
XLogP5.13
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 118734989) is N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is COc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)(F)F)ccc3o2)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DFJPHEUZPLWHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-28-10-15(18(27-28)21(22,23)24)19(29)25-13-5-8-17-16(9-13)26-20(31-17)32-11-12-3-6-14(30-2)7-4-12/h3-10H,11H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118734989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).