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

C22H17F3N4OS — CID 20889883

IUPACN-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C22H17F3N4OS/c23-13-4-5-16(15(25)10-13)28-22(30)12-6-8-29(9-7-12)21-20-19(26-11-27-21)18-14(24)2-1-3-17(18)31-20/h1-5,10-12H,6-9H2,(H,28,30)
InChIKeyQROILBQAUIQPHT-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.12
Rot. Bonds3

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

N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 20889883) has the molecular formula C22H17F3N4OS and a molecular weight of 442.47 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID20889883
Molecular FormulaC22H17F3N4OS
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC NameN-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIInChI=1S/C22H17F3N4OS/c23-13-4-5-16(15(25)10-13)28-22(30)12-6-8-29(9-7-12)21-20-19(26-11-27-21)18-14(24)2-1-3-17(18)31-20/h1-5,10-12H,6-9H2,(H,28,30)
InChIKeyQROILBQAUIQPHT-UHFFFAOYSA-N
XLogP5.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 20889883) is N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is O=C(Nc1ccc(F)cc1F)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is QROILBQAUIQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS/c23-13-4-5-16(15(25)10-13)28-22(30)12-6-8-29(9-7-12)21-20-19(26-11-27-21)18-14(24)2-1-3-17(18)31-20/h1-5,10-12H,6-9H2,(H,28,30).
What are the key properties of N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide?
N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20889883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).