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

C22H25BrN4O2S — CID 86291904

IUPAC1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2ccccc2Br)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H25BrN4O2S/c23-17-4-2-1-3-16(17)15-22(29)7-11-27(12-8-22)13-10-25-21(28)26-19-5-9-24-18-6-14-30-20(18)19/h1-6,9,14,29H,7-8,10-13,15H2,(H2,24,25,26,28)
InChIKeyJHLFMNNSLLFBLU-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.25
Rot. Bonds6

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

1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (PubChem CID 86291904) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.

Molecular Properties

Compound Name1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
PubChem CID86291904
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC Name1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2ccccc2Br)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H25BrN4O2S/c23-17-4-2-1-3-16(17)15-22(29)7-11-27(12-8-22)13-10-25-21(28)26-19-5-9-24-18-6-14-30-20(18)19/h1-6,9,14,29H,7-8,10-13,15H2,(H2,24,25,26,28)
InChIKeyJHLFMNNSLLFBLU-UHFFFAOYSA-N
XLogP4.25
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[(2-bromophenyl)methyl]-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-(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-[(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-thieno[3,2-b]pyridin-7-ylurea
CID 86292104
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
1-[2-(4-Benzyl-4-hydroxypiperidin-1-yl)ethyl]-3-(3-methylthieno[3,2-b]pyridin-7-yl)urea
CID 86291695

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The IUPAC name of 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (CID 86291904) is 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.
What is the SMILES notation for 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The canonical SMILES for 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is O=C(NCCN1CCC(O)(Cc2ccccc2Br)CC1)Nc1ccnc2ccsc12.
What is the InChIKey of 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The InChIKey is JHLFMNNSLLFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c23-17-4-2-1-3-16(17)15-22(29)7-11-27(12-8-22)13-10-25-21(28)26-19-5-9-24-18-6-14-30-20(18)19/h1-6,9,14,29H,7-8,10-13,15H2,(H2,24,25,26,28).
What are the key properties of 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea has a molecular weight of 489.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is sourced from PubChem (CID 86291904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).