1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea

C23H28N4O2S — CID 86291908

IUPAC1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESCc1ccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)cc1
InChIInChI=1S/C23H28N4O2S/c1-17-2-4-18(5-3-17)16-23(29)8-12-27(13-9-23)14-11-25-22(28)26-20-6-10-24-19-7-15-30-21(19)20/h2-7,10,15,29H,8-9,11-14,16H2,1H3,(H2,24,25,26,28)
InChIKeyVIZQDUDWNGSXCI-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea

1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (PubChem CID 86291908) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.

Molecular Properties

Compound Name1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
PubChem CID86291908
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESCc1ccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)cc1
InChIInChI=1S/C23H28N4O2S/c1-17-2-4-18(5-3-17)16-23(29)8-12-27(13-9-23)14-11-25-22(28)26-20-6-10-24-19-7-15-30-21(19)20/h2-7,10,15,29H,8-9,11-14,16H2,1H3,(H2,24,25,26,28)
InChIKeyVIZQDUDWNGSXCI-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-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The IUPAC name of 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (CID 86291908) is 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.
What is the SMILES notation for 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The canonical SMILES for 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is Cc1ccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)cc1.
What is the InChIKey of 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The InChIKey is VIZQDUDWNGSXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-2-4-18(5-3-17)16-23(29)8-12-27(13-9-23)14-11-25-22(28)26-20-6-10-24-19-7-15-30-21(19)20/h2-7,10,15,29H,8-9,11-14,16H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
1-[2-[4-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea 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-hydroxy-4-[(4-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is sourced from PubChem (CID 86291908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).