3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea

C18H21N5O2S — CID 154848172

IUPAC3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea
SMILESCC(c1ccc(S(C)=O)cc1)N(C)C(=O)NCc1nc2ncccc2[nH]1
InChIInChI=1S/C18H21N5O2S/c1-12(13-6-8-14(9-7-13)26(3)25)23(2)18(24)20-11-16-21-15-5-4-10-19-17(15)22-16/h4-10,12H,11H2,1-3H3,(H,20,24)(H,19,21,22)
InChIKeyYVDCFUIIEXZBTO-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.60
Rot. Bonds5

About 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea

3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea (PubChem CID 154848172) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea.

Molecular Properties

Compound Name3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea
PubChem CID154848172
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea
SMILESCC(c1ccc(S(C)=O)cc1)N(C)C(=O)NCc1nc2ncccc2[nH]1
InChIInChI=1S/C18H21N5O2S/c1-12(13-6-8-14(9-7-13)26(3)25)23(2)18(24)20-11-16-21-15-5-4-10-19-17(15)22-16/h4-10,12H,11H2,1-3H3,(H,20,24)(H,19,21,22)
InChIKeyYVDCFUIIEXZBTO-UHFFFAOYSA-N
XLogP2.60
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
The IUPAC name of 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea (CID 154848172) is 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea.
What is the SMILES notation for 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
The canonical SMILES for 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea is CC(c1ccc(S(C)=O)cc1)N(C)C(=O)NCc1nc2ncccc2[nH]1.
What is the InChIKey of 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
The InChIKey is YVDCFUIIEXZBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-12(13-6-8-14(9-7-13)26(3)25)23(2)18(24)20-11-16-21-15-5-4-10-19-17(15)22-16/h4-10,12H,11H2,1-3H3,(H,20,24)(H,19,21,22).
What are the key properties of 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea?
3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea has a molecular weight of 371.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-1-methyl-1-[1-(4-methylsulfinylphenyl)ethyl]urea is sourced from PubChem (CID 154848172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).