2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide

C20H23N3O2S — CID 122266969

IUPAC2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide
SMILESCc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccco1
InChIInChI=1S/C20H23N3O2S/c1-15-20(18-9-6-12-25-18)16(2)23(22-15)11-10-21-19(24)14-26-13-17-7-4-3-5-8-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24)
InChIKeyHRFAATDOOTVJTF-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.81
Rot. Bonds8

About 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide

2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide (PubChem CID 122266969) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide
PubChem CID122266969
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide
SMILESCc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccco1
InChIInChI=1S/C20H23N3O2S/c1-15-20(18-9-6-12-25-18)16(2)23(22-15)11-10-21-19(24)14-26-13-17-7-4-3-5-8-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24)
InChIKeyHRFAATDOOTVJTF-UHFFFAOYSA-N
XLogP3.81
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
CID 122161668
ethyl 4-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethylamino]-4-oxobutanoate
CID 122244712
5-chloro-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]thiophene-2-carboxamide
CID 122244688
2-benzylsulfanyl-N-[[5-(furan-2-yl)-1-methylpyrazol-3-yl]methyl]acetamide
CID 71797311
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-benzylsulfanyl-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]acetamide
CID 122244404
N-benzyl-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38636174
N-[2-(3,5-dimethyl-4-phenylpyrazol-1-yl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 122244472
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
N-(2-benzylsulfanylethyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9470309

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide (CID 122266969) is 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide is Cc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccco1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide?
The InChIKey is HRFAATDOOTVJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15-20(18-9-6-12-25-18)16(2)23(22-15)11-10-21-19(24)14-26-13-17-7-4-3-5-8-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24).
What are the key properties of 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide?
2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide has a molecular weight of 369.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 122266969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).