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

C22H25FN4O2S — CID 86292101

IUPAC1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H25FN4O2S/c23-17-3-1-16(2-4-17)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)
InChIKeyKYWALWWZQPDFMG-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.63
Rot. Bonds6

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

1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (PubChem CID 86292101) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.

Molecular Properties

Compound Name1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
PubChem CID86292101
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESO=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12
InChIInChI=1S/C22H25FN4O2S/c23-17-3-1-16(2-4-17)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)
InChIKeyKYWALWWZQPDFMG-UHFFFAOYSA-N
XLogP3.63
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The IUPAC name of 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (CID 86292101) is 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.
What is the SMILES notation for 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The canonical SMILES for 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is O=C(NCCN1CCC(O)(Cc2ccc(F)cc2)CC1)Nc1ccnc2ccsc12.
What is the InChIKey of 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The InChIKey is KYWALWWZQPDFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c23-17-3-1-16(2-4-17)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-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea has a molecular weight of 428.53 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is sourced from PubChem (CID 86292101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).