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

C21H17F3N4O2S — CID 118734993

IUPAC1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-12-3-5-13(6-4-12)11-31-20-26-16-9-14(7-8-17(16)30-20)25-19(29)15-10-28(2)27-18(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyWRYAYOOUYVMKJR-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.43
Rot. Bonds5

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

1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118734993) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118734993
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)(F)F)ccc3o2)cc1
InChIInChI=1S/C21H17F3N4O2S/c1-12-3-5-13(6-4-12)11-31-20-26-16-9-14(7-8-17(16)30-20)25-19(29)15-10-28(2)27-18(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,25,29)
InChIKeyWRYAYOOUYVMKJR-UHFFFAOYSA-N
XLogP5.43
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71536111
1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 118734987
3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
CID 118734988
N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 118734989
3-(difluoromethyl)-N-[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 118734990
N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 118734991
N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118734992
3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
CID 118734994
N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 118734995
3-(difluoromethyl)-N-[2-[(3,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 118734996
1-methyl-3-(trifluoromethyl)-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
CID 118734997
3-(difluoromethyl)-1-methyl-N-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
CID 118734998

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 118734993) is 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(CSc2nc3cc(NC(=O)c4cn(C)nc4C(F)(F)F)ccc3o2)cc1.
What is the InChIKey of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is WRYAYOOUYVMKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-12-3-5-13(6-4-12)11-31-20-26-16-9-14(7-8-17(16)30-20)25-19(29)15-10-28(2)27-18(15)21(22,23)24/h3-10H,11H2,1-2H3,(H,25,29).
What are the key properties of 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 446.45 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118734993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).