1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide

C22H18F2N4OS — CID 6623216

IUPAC1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C22H18F2N4OS/c23-14-3-1-4-15(11-14)27-22(29)13-7-9-28(10-8-13)21-20-19(25-12-26-21)18-16(24)5-2-6-17(18)30-20/h1-6,11-13H,7-10H2,(H,27,29)
InChIKeyJJGWEKHJYGNGON-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.98
Rot. Bonds3

About 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide

1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide (PubChem CID 6623216) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide
PubChem CID6623216
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C22H18F2N4OS/c23-14-3-1-4-15(11-14)27-22(29)13-7-9-28(10-8-13)21-20-19(25-12-26-21)18-16(24)5-2-6-17(18)30-20/h1-6,11-13H,7-10H2,(H,27,29)
InChIKeyJJGWEKHJYGNGON-UHFFFAOYSA-N
XLogP4.98
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

Pyridine and pyrimidine derivative 1
CID 71543359
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Benzothieno[3,2-d]pyrimidine deriv. 58
CID 5328406
Benzothieno[3,2-d]pyrimidine deriv. 59
CID 5328407
Benzothieno[3,2-d]pyrimidine deriv. 60
CID 5328408
4-(1-Piperazinyl)[1]benzothieno[3,2-d]pyrimidine
CID 11680606
8-Fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826265
1-{4-[4-(1H-indol-5-ylamino)-thieno[3,2-d]pyrimidin-6-yl]-benzyl}-piperidine-4-carboxylic acid amide
CID 44316797
N-(3-(6-(pyridin-4-yl)thieno[3,2-d]pyrimidin-4-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46885362
N1-(2-(1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl)ethyl)-N3-ethylisophthalamide
CID 71655060
N-[4-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 25138097

Frequently Asked Questions

What is the IUPAC name of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide (CID 6623216) is 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide is O=C(Nc1cccc(F)c1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1.
What is the InChIKey of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is JJGWEKHJYGNGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c23-14-3-1-4-15(11-14)27-22(29)13-7-9-28(10-8-13)21-20-19(25-12-26-21)18-16(24)5-2-6-17(18)30-20/h1-6,11-13H,7-10H2,(H,27,29).
What are the key properties of 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide?
1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-N-(3-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 6623216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).