N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H28N4O2S — CID 25161815

IUPACN-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H28N4O2S/c1-15-14-16(2)24(23-15)12-7-11-21-20(26)18(10-13-27-3)22-19(25)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyOCYTVMJKSCMJDS-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.56
Rot. Bonds10

About N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 25161815) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID25161815
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC NameN-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H28N4O2S/c1-15-14-16(2)24(23-15)12-7-11-21-20(26)18(10-13-27-3)22-19(25)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyOCYTVMJKSCMJDS-UHFFFAOYSA-N
XLogP2.56
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 25161815) is N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is OCYTVMJKSCMJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-15-14-16(2)24(23-15)12-7-11-21-20(26)18(10-13-27-3)22-19(25)17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13H2,1-3H3,(H,21,26)(H,22,25).
What are the key properties of N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 388.54 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 25161815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).