1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide

C22H28FN5O2S — CID 50845298

IUPAC1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(C)c(F)c3)ncn2)CC1
InChIInChI=1S/C22H28FN5O2S/c1-3-8-24-22(30)16-6-9-28(10-7-16)19-12-21(26-14-25-19)31-13-20(29)27-17-5-4-15(2)18(23)11-17/h4-5,11-12,14,16H,3,6-10,13H2,1-2H3,(H,24,30)(H,27,29)
InChIKeyFWYABKJDBKINIA-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.40
Rot. Bonds8

About 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 50845298) has the molecular formula C22H28FN5O2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
PubChem CID50845298
Molecular FormulaC22H28FN5O2S
Molecular Weight445.56 g/mol
Exact Mass445.19
IUPAC Name1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(C)c(F)c3)ncn2)CC1
InChIInChI=1S/C22H28FN5O2S/c1-3-8-24-22(30)16-6-9-28(10-7-16)19-12-21(26-14-25-19)31-13-20(29)27-17-5-4-15(2)18(23)11-17/h4-5,11-12,14,16H,3,6-10,13H2,1-2H3,(H,24,30)(H,27,29)
InChIKeyFWYABKJDBKINIA-UHFFFAOYSA-N
XLogP3.40
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 53151349
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845323
N-(4-fluorophenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136600
1-[6-(4-fluorophenyl)pyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 53005508
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
N-(3-methylphenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53012098
N-(3-chloro-4-methylphenyl)-2-(6-thiomorpholin-4-ylpyrimidin-4-yl)sulfanylacetamide
CID 71802605
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
N-(3,4-dimethylphenyl)-2-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093333
N-(4-methylphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 92899128
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826388

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide (CID 50845298) is 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3ccc(C)c(F)c3)ncn2)CC1.
What is the InChIKey of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is FWYABKJDBKINIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2S/c1-3-8-24-22(30)16-6-9-28(10-7-16)19-12-21(26-14-25-19)31-13-20(29)27-17-5-4-15(2)18(23)11-17/h4-5,11-12,14,16H,3,6-10,13H2,1-2H3,(H,24,30)(H,27,29).
What are the key properties of 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 50845298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).