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

C23H28N4O2S — CID 86291907

IUPAC1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESCc1cccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)c1
InChIInChI=1S/C23H28N4O2S/c1-17-3-2-4-18(15-17)16-23(29)7-11-27(12-8-23)13-10-25-22(28)26-20-5-9-24-19-6-14-30-21(19)20/h2-6,9,14-15,29H,7-8,10-13,16H2,1H3,(H2,24,25,26,28)
InChIKeyCTOQRKGSJCPPJY-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.80
Rot. Bonds6

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

1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (PubChem CID 86291907) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea.

Molecular Properties

Compound Name1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
PubChem CID86291907
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea
SMILESCc1cccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)c1
InChIInChI=1S/C23H28N4O2S/c1-17-3-2-4-18(15-17)16-23(29)7-11-27(12-8-23)13-10-25-22(28)26-20-5-9-24-19-6-14-30-21(19)20/h2-6,9,14-15,29H,7-8,10-13,16H2,1H3,(H2,24,25,26,28)
InChIKeyCTOQRKGSJCPPJY-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}-3-thiophen-3-ylurea
CID 23646872
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The IUPAC name of 1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea (CID 86291907) is 1-[2-[4-hydroxy-4-[(3-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-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The canonical SMILES for 1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is Cc1cccc(CC2(O)CCN(CCNC(=O)Nc3ccnc4ccsc34)CC2)c1.
What is the InChIKey of 1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
The InChIKey is CTOQRKGSJCPPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-3-2-4-18(15-17)16-23(29)7-11-27(12-8-23)13-10-25-22(28)26-20-5-9-24-19-6-14-30-21(19)20/h2-6,9,14-15,29H,7-8,10-13,16H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-[2-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea?
1-[2-[4-hydroxy-4-[(3-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-[(3-methylphenyl)methyl]piperidin-1-yl]ethyl]-3-thieno[3,2-b]pyridin-7-ylurea is sourced from PubChem (CID 86291907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).