2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide

C20H23N3OS2 — CID 122161668

IUPAC2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccsc1
InChIInChI=1S/C20H23N3OS2/c1-15-20(18-8-11-25-13-18)16(2)23(22-15)10-9-21-19(24)14-26-12-17-6-4-3-5-7-17/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,21,24)
InChIKeyVRQRCOLBNFCNLE-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.28
Rot. Bonds8

About 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide

2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide (PubChem CID 122161668) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
PubChem CID122161668
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide
SMILESCc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccsc1
InChIInChI=1S/C20H23N3OS2/c1-15-20(18-8-11-25-13-18)16(2)23(22-15)10-9-21-19(24)14-26-12-17-6-4-3-5-7-17/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,21,24)
InChIKeyVRQRCOLBNFCNLE-UHFFFAOYSA-N
XLogP4.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-N-[2-[4-(furan-2-yl)-3,5-dimethylpyrazol-1-yl]ethyl]acetamide
CID 122266969
N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 122161661
N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 122161610
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]cyclopropanesulfonamide
CID 122161697
N-[2-(3,5-dimethyl-4-phenylpyrazol-1-yl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 122244472
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 90541725
N-[2-(3,5-dimethyl-4-phenylpyrazol-1-yl)ethyl]-2-methylbenzamide
CID 122161592
N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 122161703
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
2-[(4-methylphenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 5152285
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide (CID 122161668) is 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide is Cc1nn(CCNC(=O)CSCc2ccccc2)c(C)c1-c1ccsc1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
The InChIKey is VRQRCOLBNFCNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c1-15-20(18-8-11-25-13-18)16(2)23(22-15)10-9-21-19(24)14-26-12-17-6-4-3-5-7-17/h3-8,11,13H,9-10,12,14H2,1-2H3,(H,21,24).
What are the key properties of 2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide?
2-benzylsulfanyl-N-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide has a molecular weight of 385.56 g/mol, XLogP of 4.28, 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-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 122161668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).