N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide

C23H37N7O2S — CID 146096027

IUPACN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide
SMILESCCCCCn1cc(CNC(=O)C(=O)NCCCc2nnc(SC)n2C2CCCC2)c(C)n1
InChIInChI=1S/C23H37N7O2S/c1-4-5-8-14-29-16-18(17(2)28-29)15-25-22(32)21(31)24-13-9-12-20-26-27-23(33-3)30(20)19-10-6-7-11-19/h16,19H,4-15H2,1-3H3,(H,24,31)(H,25,32)
InChIKeyGBDWIYYOYBBPMV-UHFFFAOYSA-N
MW475.66 g/mol
LogP3.18
Rot. Bonds12

About N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide

N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide (PubChem CID 146096027) has the molecular formula C23H37N7O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide
PubChem CID146096027
Molecular FormulaC23H37N7O2S
Molecular Weight475.66 g/mol
Exact Mass475.27
IUPAC NameN-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide
SMILESCCCCCn1cc(CNC(=O)C(=O)NCCCc2nnc(SC)n2C2CCCC2)c(C)n1
InChIInChI=1S/C23H37N7O2S/c1-4-5-8-14-29-16-18(17(2)28-29)15-25-22(32)21(31)24-13-9-12-20-26-27-23(33-3)30(20)19-10-6-7-11-19/h16,19H,4-15H2,1-3H3,(H,24,31)(H,25,32)
InChIKeyGBDWIYYOYBBPMV-UHFFFAOYSA-N
XLogP3.18
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide?
The IUPAC name of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide (CID 146096027) is N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide.
What is the SMILES notation for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide?
The canonical SMILES for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide is CCCCCn1cc(CNC(=O)C(=O)NCCCc2nnc(SC)n2C2CCCC2)c(C)n1.
What is the InChIKey of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide?
The InChIKey is GBDWIYYOYBBPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O2S/c1-4-5-8-14-29-16-18(17(2)28-29)15-25-22(32)21(31)24-13-9-12-20-26-27-23(33-3)30(20)19-10-6-7-11-19/h16,19H,4-15H2,1-3H3,(H,24,31)(H,25,32).
What are the key properties of N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide?
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide has a molecular weight of 475.66 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-N'-[(3-methyl-1-pentylpyrazol-4-yl)methyl]oxamide is sourced from PubChem (CID 146096027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).