ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

C23H26FN5O3S — CID 3244259

IUPACethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1
InChIInChI=1S/C23H26FN5O3S/c1-2-32-23(31)28-11-9-27(10-12-28)22(30)15-5-4-8-29(13-15)21-20-19(25-14-26-21)18-16(24)6-3-7-17(18)33-20/h3,6-7,14-15H,2,4-5,8-13H2,1H3
InChIKeyFQRNZPAJPCGYMG-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.50
Rot. Bonds3

About ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 3244259) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID3244259
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Nameethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1
InChIInChI=1S/C23H26FN5O3S/c1-2-32-23(31)28-11-9-27(10-12-28)22(30)15-5-4-8-29(13-15)21-20-19(25-14-26-21)18-16(24)6-3-7-17(18)33-20/h3,6-7,14-15H,2,4-5,8-13H2,1H3
InChIKeyFQRNZPAJPCGYMG-UHFFFAOYSA-N
XLogP3.50
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 3244259) is ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(c3ncnc4c3sc3cccc(F)c34)C2)CC1.
What is the InChIKey of ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is FQRNZPAJPCGYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-2-32-23(31)28-11-9-27(10-12-28)22(30)15-5-4-8-29(13-15)21-20-19(25-14-26-21)18-16(24)6-3-7-17(18)33-20/h3,6-7,14-15H,2,4-5,8-13H2,1H3.
What are the key properties of ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3244259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).