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

C22H25BrN4O2S — CID 86291905

IUPAC1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2cccc(Br)c2)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H25BrN4O2S/c23-17-3-1-2-16(14-17)15-22(29)6-10-27(11-7-22)12-9-25-21(28)26-19-4-8-24-18-5-13-30-20(18)19/h1-5,8,13-14,29H,6-7,9-12,15H2,(H2,24,25,26,28)
InChIKeyGBPHEHMNTSKASN-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.25
Rot. Bonds6

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

1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (PubChem CID 86291905) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.

Molecular Properties

Compound Name1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
PubChem CID86291905
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC Name1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2cccc(Br)c2)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H25BrN4O2S/c23-17-3-1-2-16(14-17)15-22(29)6-10-27(11-7-22)12-9-25-21(28)26-19-4-8-24-18-5-13-30-20(18)19/h1-5,8,13-14,29H,6-7,9-12,15H2,(H2,24,25,26,28)
InChIKeyGBPHEHMNTSKASN-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The IUPAC name of 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (CID 86291905) is 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.
What is the SMILES notation for 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The canonical SMILES for 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is O=C(NCCN1CCC(O)(Cc2cccc(Br)c2)CC1)Nc1ccnc2ccsc12.
What is the InChIKey of 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The InChIKey is GBPHEHMNTSKASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c23-17-3-1-2-16(14-17)15-22(29)6-10-27(11-7-22)12-9-25-21(28)26-19-4-8-24-18-5-13-30-20(18)19/h1-5,8,13-14,29H,6-7,9-12,15H2,(H2,24,25,26,28).
What are the key properties of 1-[2-[4-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
1-[2-[4-[(3-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-[(3-bromophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is sourced from PubChem (CID 86291905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).