(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone

C28H29FN4OS — CID 20889867

IUPAC(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H29FN4OS/c29-22-7-4-8-23-24(22)25-26(35-23)27(31-18-30-25)32-15-11-21(12-16-32)28(34)33-13-9-20(10-14-33)17-19-5-2-1-3-6-19/h1-8,18,20-21H,9-17H2
InChIKeyKTHLAHVGJOHGCY-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.68
Rot. Bonds4

About (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone

(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 20889867) has the molecular formula C28H29FN4OS and a molecular weight of 488.63 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID20889867
Molecular FormulaC28H29FN4OS
Molecular Weight488.63 g/mol
Exact Mass488.20
IUPAC Name(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C28H29FN4OS/c29-22-7-4-8-23-24(22)25-26(35-23)27(31-18-30-25)32-15-11-21(12-16-32)28(34)33-13-9-20(10-14-33)17-19-5-2-1-3-6-19/h1-8,18,20-21H,9-17H2
InChIKeyKTHLAHVGJOHGCY-UHFFFAOYSA-N
XLogP5.68
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone 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

N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 20889877
N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 92668497
(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
CID 27372576
[1-(5-fluoroquinazolin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 56816106
(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600251
[1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286404
6-[4-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 46381270
(4-benzylpiperidin-1-yl)-(thiolan-3-yl)methanone
CID 110855778
(4-pyridin-2-ylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
CID 27372240
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
(4-benzylpiperidin-1-yl)-[1-(2,6-dichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 26590906

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone (CID 20889867) is (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is KTHLAHVGJOHGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4OS/c29-22-7-4-8-23-24(22)25-26(35-23)27(31-18-30-25)32-15-11-21(12-16-32)28(34)33-13-9-20(10-14-33)17-19-5-2-1-3-6-19/h1-8,18,20-21H,9-17H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 488.63 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 20889867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).