N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

C23H21N3OS2 — CID 55504936

IUPACN-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1ccccc1SCc1cccs1
InChIInChI=1S/C23H21N3OS2/c27-23(21-10-4-5-11-22(21)29-17-20-9-6-14-28-20)24-13-12-18-15-25-26(16-18)19-7-2-1-3-8-19/h1-11,14-16H,12-13,17H2,(H,24,27)
InChIKeyDMTOUDMDEKMYJT-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.20
Rot. Bonds8

About N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide

N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (PubChem CID 55504936) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
PubChem CID55504936
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC NameN-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
SMILESO=C(NCCc1cnn(-c2ccccc2)c1)c1ccccc1SCc1cccs1
InChIInChI=1S/C23H21N3OS2/c27-23(21-10-4-5-11-22(21)29-17-20-9-6-14-28-20)24-13-12-18-15-25-26(16-18)19-7-2-1-3-8-19/h1-11,14-16H,12-13,17H2,(H,24,27)
InChIKeyDMTOUDMDEKMYJT-UHFFFAOYSA-N
XLogP5.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylethyl)-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 18283562
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
2,2-diphenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 16606743
N-[2-(ethylamino)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119506712
3-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-carboxamide
CID 131904380
2-methyl-3-oxo-3-[2-(1-phenylpyrazol-4-yl)ethylamino]propanoic acid
CID 122065245
N-prop-2-enyl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 9399909
N-[2-(1-phenylpyrazol-4-yl)ethyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
CID 134000854
N-[(1-phenylpyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 134035986
4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 86968387
N-[2-(4-chlorophenoxy)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 34732993

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide (CID 55504936) is N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is O=C(NCCc1cnn(-c2ccccc2)c1)c1ccccc1SCc1cccs1.
What is the InChIKey of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
The InChIKey is DMTOUDMDEKMYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c27-23(21-10-4-5-11-22(21)29-17-20-9-6-14-28-20)24-13-12-18-15-25-26(16-18)19-7-2-1-3-8-19/h1-11,14-16H,12-13,17H2,(H,24,27).
What are the key properties of N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide?
N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide has a molecular weight of 419.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-2-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55504936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).