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

C20H15ClF2N4O2S — CID 118734992

IUPACN-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4cccc(Cl)c4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C20H15ClF2N4O2S/c1-27-9-14(17(26-27)18(22)23)19(28)24-13-5-6-16-15(8-13)25-20(29-16)30-10-11-3-2-4-12(21)7-11/h2-9,18H,10H2,1H3,(H,24,28)
InChIKeyCJUDBSCPBXUGPL-UHFFFAOYSA-N
MW448.88 g/mol
LogP5.70
Rot. Bonds6

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

N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 118734992) has the molecular formula C20H15ClF2N4O2S and a molecular weight of 448.88 g/mol. Its IUPAC name is N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID118734992
Molecular FormulaC20H15ClF2N4O2S
Molecular Weight448.88 g/mol
Exact Mass448.06
IUPAC NameN-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccc3oc(SCc4cccc(Cl)c4)nc3c2)c(C(F)F)n1
InChIInChI=1S/C20H15ClF2N4O2S/c1-27-9-14(17(26-27)18(22)23)19(28)24-13-5-6-16-15(8-13)25-20(29-16)30-10-11-3-2-4-12(21)7-11/h2-9,18H,10H2,1H3,(H,24,28)
InChIKeyCJUDBSCPBXUGPL-UHFFFAOYSA-N
XLogP5.70
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(4-cyanophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 118735004
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-ethylphenyl)acetamide
CID 3420454
4-chloro-2-fluoro-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 25474421
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
N-(5-acetamido-2-fluorophenyl)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)benzamide
CID 55551532
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(4-fluorophenyl)benzamide
CID 26915518
3-(difluoromethyl)-N-[2-fluoro-6-(3-fluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 162541328
2,5-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126552
1-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
CID 39677997
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 118734992) is N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccc3oc(SCc4cccc(Cl)c4)nc3c2)c(C(F)F)n1.
What is the InChIKey of N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is CJUDBSCPBXUGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2S/c1-27-9-14(17(26-27)18(22)23)19(28)24-13-5-6-16-15(8-13)25-20(29-16)30-10-11-3-2-4-12(21)7-11/h2-9,18H,10H2,1H3,(H,24,28).
What are the key properties of N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 448.88 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 118734992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).