1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea

C22H26N4O2S — CID 86292104

IUPAC1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H26N4O2S/c27-21(25-19-6-10-23-18-7-15-29-20(18)19)24-11-14-26-12-8-22(28,9-13-26)16-17-4-2-1-3-5-17/h1-7,10,15,28H,8-9,11-14,16H2,(H2,23,24,25,27)
InChIKeyJYLZXCANLOSNPC-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.49
Rot. Bonds6

About 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea

1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (PubChem CID 86292104) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.

Molecular Properties

Compound Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
PubChem CID86292104
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H26N4O2S/c27-21(25-19-6-10-23-18-7-15-29-20(18)19)24-11-14-26-12-8-22(28,9-13-26)16-17-4-2-1-3-5-17/h1-7,10,15,28H,8-9,11-14,16H2,(H2,23,24,25,27)
InChIKeyJYLZXCANLOSNPC-UHFFFAOYSA-N
XLogP3.49
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea with MolForge

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Related Compounds

1-[2-[4-Hydroxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
CID 86291906
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(1-methylpyrrolo[3,2-b]pyridin-7-yl)urea
CID 86305831
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-methylthieno[3,2-b]pyridin-7-yl)urea
CID 86291696
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(5-ethylthieno[3,2-b]pyridin-7-yl)urea
CID 86291697
1-[2-[4-[(2-Bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
CID 86291904
1-[2-[4-[(3-Bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
CID 86291905
1-[2-[4-Hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
CID 86291907
1-[2-[4-Hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
CID 86291908
1-[2-[4-[(4-Fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
CID 86292101
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(2-methylthieno[3,2-b]pyridin-7-yl)urea
CID 86294592
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[2,3-b]pyridin-4-ylurea
CID 118723012
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(3-bromothieno[3,2-b]pyridin-7-yl)urea
CID 86291694

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The IUPAC name of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (CID 86292104) is 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.
What is the SMILES notation for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The canonical SMILES for 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is O=C(NCCN1CCC(O)(Cc2ccccc2)CC1)Nc1ccnc2ccsc12.
What is the InChIKey of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The InChIKey is JYLZXCANLOSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c27-21(25-19-6-10-23-18-7-15-29-20(18)19)24-11-14-26-12-8-22(28,9-13-26)16-17-4-2-1-3-5-17/h1-7,10,15,28H,8-9,11-14,16H2,(H2,23,24,25,27).
What are the key properties of 1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
1-[2-(4-benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-thieno[3,2-b]pyridin-7-ylurea has a molecular weight of 410.54 g/mol, XLogP of 3.49, 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-thieno[3,2-b]pyridin-7-ylurea is sourced from PubChem (CID 86292104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).