N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

C22H19ClN4O2S — CID 86968387

IUPACN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)on1
InChIInChI=1S/C22H19ClN4O2S/c1-15-10-19(29-26-15)14-30-21-5-3-2-4-20(21)22(28)24-11-16-12-25-27(13-16)18-8-6-17(23)7-9-18/h2-10,12-13H,11,14H2,1H3,(H,24,28)
InChIKeyDPWZNXFBIAIPLL-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.04
Rot. Bonds7

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (PubChem CID 86968387) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
PubChem CID86968387
Molecular FormulaC22H19ClN4O2S
Molecular Weight438.94 g/mol
Exact Mass438.09
IUPAC NameN-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
SMILESCc1cc(CSc2ccccc2C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)on1
InChIInChI=1S/C22H19ClN4O2S/c1-15-10-19(29-26-15)14-30-21-5-3-2-4-20(21)22(28)24-11-16-12-25-27(13-16)18-8-6-17(23)7-9-18/h2-10,12-13H,11,14H2,1H3,(H,24,28)
InChIKeyDPWZNXFBIAIPLL-UHFFFAOYSA-N
XLogP5.04
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 55621007
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]benzamide
CID 55748589
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
N-(3,3-diphenylpropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 134030247
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86968301
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55867348
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
N-(1-hydroxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 110887316
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide
CID 51246358
5-bromo-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylfuran-2-carboxamide
CID 86968268
N-[(4-chlorophenyl)methyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
CID 36701837
propan-2-yl 3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoyl]amino]propanoate
CID 134037145

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide (CID 86968387) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is Cc1cc(CSc2ccccc2C(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)on1.
What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
The InChIKey is DPWZNXFBIAIPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-15-10-19(29-26-15)14-30-21-5-3-2-4-20(21)22(28)24-11-16-12-25-27(13-16)18-8-6-17(23)7-9-18/h2-10,12-13H,11,14H2,1H3,(H,24,28).
What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide?
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide has a molecular weight of 438.94 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 86968387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).