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

C23H31N5O2S — CID 53151349

IUPAC1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cccc(CC)c3)ncn2)CC1
InChIInChI=1S/C23H31N5O2S/c1-3-10-24-23(30)18-8-11-28(12-9-18)20-14-22(26-16-25-20)31-15-21(29)27-19-7-5-6-17(4-2)13-19/h5-7,13-14,16,18H,3-4,8-12,15H2,1-2H3,(H,24,30)(H,27,29)
InChIKeyHIWCPCSCUGYIDF-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.51
Rot. Bonds9

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

1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 53151349) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
PubChem CID53151349
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cccc(CC)c3)ncn2)CC1
InChIInChI=1S/C23H31N5O2S/c1-3-10-24-23(30)18-8-11-28(12-9-18)20-14-22(26-16-25-20)31-15-21(29)27-19-7-5-6-17(4-2)13-19/h5-7,13-14,16,18H,3-4,8-12,15H2,1-2H3,(H,24,30)(H,27,29)
InChIKeyHIWCPCSCUGYIDF-UHFFFAOYSA-N
XLogP3.51
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298
2-[6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]sulfanyl-N-(3-ethylphenyl)acetamide
CID 95093231
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845323
N-(3-methylphenyl)-2-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53012098
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826298
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
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
(3S)-1-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-3-carboxamide
CID 95093090
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
N-(3-ethylphenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384741
N-(3-bromophenyl)-2-[6-(3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]sulfanylacetamide
CID 53136669

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide (CID 53151349) is 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cccc(CC)c3)ncn2)CC1.
What is the InChIKey of 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is HIWCPCSCUGYIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-3-10-24-23(30)18-8-11-28(12-9-18)20-14-22(26-16-25-20)31-15-21(29)27-19-7-5-6-17(4-2)13-19/h5-7,13-14,16,18H,3-4,8-12,15H2,1-2H3,(H,24,30)(H,27,29).
What are the key properties of 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 53151349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).