1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea

C22H24N6OS — CID 167842637

IUPAC1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea
SMILESCN(C(=O)Nc1ccnc(Sc2ccccn2)c1)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H24N6OS/c1-27(18-8-14-28(15-9-18)19-6-11-23-12-7-19)22(29)26-17-5-13-25-21(16-17)30-20-4-2-3-10-24-20/h2-7,10-13,16,18H,8-9,14-15H2,1H3,(H,25,26,29)
InChIKeyZOXGAQUTOLNSQO-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.16
Rot. Bonds5

About 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea

1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea (PubChem CID 167842637) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea.

Molecular Properties

Compound Name1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea
PubChem CID167842637
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea
SMILESCN(C(=O)Nc1ccnc(Sc2ccccn2)c1)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H24N6OS/c1-27(18-8-14-28(15-9-18)19-6-11-23-12-7-19)22(29)26-17-5-13-25-21(16-17)30-20-4-2-3-10-24-20/h2-7,10-13,16,18H,8-9,14-15H2,1H3,(H,25,26,29)
InChIKeyZOXGAQUTOLNSQO-UHFFFAOYSA-N
XLogP4.16
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea?
The IUPAC name of 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea (CID 167842637) is 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea.
What is the SMILES notation for 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea?
The canonical SMILES for 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea is CN(C(=O)Nc1ccnc(Sc2ccccn2)c1)C1CCN(c2ccncc2)CC1.
What is the InChIKey of 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea?
The InChIKey is ZOXGAQUTOLNSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-27(18-8-14-28(15-9-18)19-6-11-23-12-7-19)22(29)26-17-5-13-25-21(16-17)30-20-4-2-3-10-24-20/h2-7,10-13,16,18H,8-9,14-15H2,1H3,(H,25,26,29).
What are the key properties of 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea?
1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea has a molecular weight of 420.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-pyridin-4-ylpiperidin-4-yl)-3-(2-pyridin-2-ylsulfanyl-4-pyridinyl)urea is sourced from PubChem (CID 167842637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).