N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

C20H29N5O2S — CID 8814267

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H29N5O2S/c1-15-12-16(2)25(23-15)11-7-10-21-19(26)13-24(3)14-20(27)22-17-8-5-6-9-18(17)28-4/h5-6,8-9,12H,7,10-11,13-14H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyFJVQHHWWHPKTBS-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.30
Rot. Bonds10

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (PubChem CID 8814267) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
PubChem CID8814267
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C20H29N5O2S/c1-15-12-16(2)25(23-15)11-7-10-21-19(26)13-24(3)14-20(27)22-17-8-5-6-9-18(17)28-4/h5-6,8-9,12H,7,10-11,13-14H2,1-4H3,(H,21,26)(H,22,27)
InChIKeyFJVQHHWWHPKTBS-UHFFFAOYSA-N
XLogP2.30
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide (CID 8814267) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is CSc1ccccc1NC(=O)CN(C)CC(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
The InChIKey is FJVQHHWWHPKTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-15-12-16(2)25(23-15)11-7-10-21-19(26)13-24(3)14-20(27)22-17-8-5-6-9-18(17)28-4/h5-6,8-9,12H,7,10-11,13-14H2,1-4H3,(H,21,26)(H,22,27).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide has a molecular weight of 403.55 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 8814267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).