1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea

C21H22N4O3S — CID 66613812

IUPAC1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea
SMILESO=C(NCC1CCc2nccn2C1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N4O3S/c26-21(23-14-16-6-11-20-22-12-13-25(20)15-16)24-17-7-9-19(10-8-17)29(27,28)18-4-2-1-3-5-18/h1-5,7-10,12-13,16H,6,11,14-15H2,(H2,23,24,26)
InChIKeyLAHFIIQOZGAECB-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea

1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea (PubChem CID 66613812) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea
PubChem CID66613812
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea
SMILESO=C(NCC1CCc2nccn2C1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N4O3S/c26-21(23-14-16-6-11-20-22-12-13-25(20)15-16)24-17-7-9-19(10-8-17)29(27,28)18-4-2-1-3-5-18/h1-5,7-10,12-13,16H,6,11,14-15H2,(H2,23,24,26)
InChIKeyLAHFIIQOZGAECB-UHFFFAOYSA-N
XLogP3.10
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea 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-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea?
The IUPAC name of 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea (CID 66613812) is 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea.
What is the SMILES notation for 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea?
The canonical SMILES for 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea is O=C(NCC1CCc2nccn2C1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea?
The InChIKey is LAHFIIQOZGAECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-21(23-14-16-6-11-20-22-12-13-25(20)15-16)24-17-7-9-19(10-8-17)29(27,28)18-4-2-1-3-5-18/h1-5,7-10,12-13,16H,6,11,14-15H2,(H2,23,24,26).
What are the key properties of 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea?
1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea has a molecular weight of 410.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)phenyl]-3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-ylmethyl)urea is sourced from PubChem (CID 66613812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).