1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea

C25H37N5O3S — CID 55741523

IUPAC1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C25H37N5O3S/c1-4-30(5-2)34(32,33)23-13-11-22(12-14-23)20(3)28-25(31)27-19-21-10-15-24(26-18-21)29-16-8-6-7-9-17-29/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H2,27,28,31)
InChIKeyJCKYALGWFBFHCF-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.05
Rot. Bonds9

About 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea

1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea (PubChem CID 55741523) has the molecular formula C25H37N5O3S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
PubChem CID55741523
Molecular FormulaC25H37N5O3S
Molecular Weight487.67 g/mol
Exact Mass487.26
IUPAC Name1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2ccc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C25H37N5O3S/c1-4-30(5-2)34(32,33)23-13-11-22(12-14-23)20(3)28-25(31)27-19-21-10-15-24(26-18-21)29-16-8-6-7-9-17-29/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H2,27,28,31)
InChIKeyJCKYALGWFBFHCF-UHFFFAOYSA-N
XLogP4.05
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[1-(2,4-difluorophenyl)ethyl]-3-[(6-piperidin-1-yl-3-pyridinyl)methyl]urea
CID 55738522
1-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 26249383
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 167918686
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111504542
4-(dimethylsulfamoyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzamide
CID 38528100
1-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea;hydrochloride
CID 167918685
1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 94173510
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(1-naphthalen-2-ylethyl)urea
CID 46486352
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94196829
2-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 46598711

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The IUPAC name of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea (CID 55741523) is 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea is CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)NCc2ccc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The InChIKey is JCKYALGWFBFHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3S/c1-4-30(5-2)34(32,33)23-13-11-22(12-14-23)20(3)28-25(31)27-19-21-10-15-24(26-18-21)29-16-8-6-7-9-17-29/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea has a molecular weight of 487.67 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea is sourced from PubChem (CID 55741523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).