1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea

C23H28N4O2S — CID 86291696

IUPAC1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2sccc2n1
InChIInChI=1S/C23H28N4O2S/c1-17-15-20(21-19(25-17)7-14-30-21)26-22(28)24-10-13-27-11-8-23(29,9-12-27)16-18-5-3-2-4-6-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,24,25,26,28)
InChIKeyDHPIFMNXORGQBU-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea

1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea (PubChem CID 86291696) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea.

Molecular Properties

Compound Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea
PubChem CID86291696
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2sccc2n1
InChIInChI=1S/C23H28N4O2S/c1-17-15-20(21-19(25-17)7-14-30-21)26-22(28)24-10-13-27-11-8-23(29,9-12-27)16-18-5-3-2-4-6-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,24,25,26,28)
InChIKeyDHPIFMNXORGQBU-UHFFFAOYSA-N
XLogP3.80
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea?
The IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea (CID 86291696) is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea.
What is the SMILES notation for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea?
The canonical SMILES for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea is Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2sccc2n1.
What is the InChIKey of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea?
The InChIKey is DHPIFMNXORGQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-15-20(21-19(25-17)7-14-30-21)26-22(28)24-10-13-27-11-8-23(29,9-12-27)16-18-5-3-2-4-6-18/h2-7,14-15,29H,8-13,16H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea?
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea has a molecular weight of 424.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea is sourced from PubChem (CID 86291696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).