N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide

C24H21FN4O3S — CID 20889952

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2ncnc3c2sc2cccc(F)c23)C1
InChIInChI=1S/C24H21FN4O3S/c25-16-4-1-5-19-20(16)21-22(33-19)23(28-12-27-21)29-8-2-3-15(11-29)24(30)26-10-14-6-7-17-18(9-14)32-13-31-17/h1,4-7,9,12,15H,2-3,8,10-11,13H2,(H,26,30)
InChIKeyHRYHSNUQHQZRAG-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.25
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide (PubChem CID 20889952) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide
PubChem CID20889952
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2ncnc3c2sc2cccc(F)c23)C1
InChIInChI=1S/C24H21FN4O3S/c25-16-4-1-5-19-20(16)21-22(33-19)23(28-12-27-21)29-8-2-3-15(11-29)24(30)26-10-14-6-7-17-18(9-14)32-13-31-17/h1,4-7,9,12,15H,2-3,8,10-11,13H2,(H,26,30)
InChIKeyHRYHSNUQHQZRAG-UHFFFAOYSA-N
XLogP4.25
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 50819407
N-(1,3-benzodioxol-5-ylmethyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958285
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410
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
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 20933225
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carboxamide
CID 95985903
N-[(2,4-difluorophenyl)methyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610569
N-(1,3-benzodioxol-5-ylmethyl)-1-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 3222648
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]piperidine-3-carboxamide
CID 95073750
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-3-carboxamide
CID 7407403
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
CID 136897009
N-(2-chlorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 20889877

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide (CID 20889952) is N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2ncnc3c2sc2cccc(F)c23)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide?
The InChIKey is HRYHSNUQHQZRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c25-16-4-1-5-19-20(16)21-22(33-19)23(28-12-27-21)29-8-2-3-15(11-29)24(30)26-10-14-6-7-17-18(9-14)32-13-31-17/h1,4-7,9,12,15H,2-3,8,10-11,13H2,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20889952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).