1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H28N4O4S — CID 137093169

IUPAC1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2cccc(S(=O)(=O)C3CC3)c2)C1
InChIInChI=1S/C21H28N4O4S/c1-14(26)25-9-7-20(23-16-8-10-29-13-16)19(12-25)21(22)24-15-3-2-4-18(11-15)30(27,28)17-5-6-17/h2-4,11,16-17,23H,5-10,12-13H2,1H3,(H2,22,24)
InChIKeyGDNYEVBZUBYESV-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.50
Rot. Bonds6

About 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093169) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093169
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2cccc(S(=O)(=O)C3CC3)c2)C1
InChIInChI=1S/C21H28N4O4S/c1-14(26)25-9-7-20(23-16-8-10-29-13-16)19(12-25)21(22)24-15-3-2-4-18(11-15)30(27,28)17-5-6-17/h2-4,11,16-17,23H,5-10,12-13H2,1H3,(H2,22,24)
InChIKeyGDNYEVBZUBYESV-UHFFFAOYSA-N
XLogP1.50
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide 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 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093169) is 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2cccc(S(=O)(=O)C3CC3)c2)C1.
What is the InChIKey of 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is GDNYEVBZUBYESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-14(26)25-9-7-20(23-16-8-10-29-13-16)19(12-25)21(22)24-15-3-2-4-18(11-15)30(27,28)17-5-6-17/h2-4,11,16-17,23H,5-10,12-13H2,1H3,(H2,22,24).
What are the key properties of 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 432.55 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-(3-cyclopropylsulfonylphenyl)-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).