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

C22H24ClN3OS — CID 100584803

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C22H24ClN3OS/c1-16-13-17(2)26(25-16)14-18-3-7-20(8-4-18)22(27)24-11-12-28-15-19-5-9-21(23)10-6-19/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,27)
InChIKeyWRPXDRYXUKIAIH-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.86
Rot. Bonds8

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

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 100584803) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID100584803
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C22H24ClN3OS/c1-16-13-17(2)26(25-16)14-18-3-7-20(8-4-18)22(27)24-11-12-28-15-19-5-9-21(23)10-6-19/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,27)
InChIKeyWRPXDRYXUKIAIH-UHFFFAOYSA-N
XLogP4.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-methylbenzamide
CID 7582460
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 56901368
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 49014961
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(methylsulfanylmethyl)benzamide
CID 30881756
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 56882872
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 100585329
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-3-phenylbutyl]benzamide
CID 95869297
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylphenyl)propyl]benzamide
CID 100585287
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(methanesulfonamido)benzamide
CID 3691237
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19294390

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 100584803) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NCCSCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is WRPXDRYXUKIAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-16-13-17(2)26(25-16)14-18-3-7-20(8-4-18)22(27)24-11-12-28-15-19-5-9-21(23)10-6-19/h3-10,13H,11-12,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 413.97 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 100584803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).