ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate

C26H34N4O4S — CID 93147991

IUPACethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(CC)cc(N4CCOCC4)n3)c2)C1
InChIInChI=1S/C26H34N4O4S/c1-3-22-16-23(29-11-13-33-14-12-29)28-26(27-22)35-18-19-7-5-8-20(15-19)24(31)30-10-6-9-21(17-30)25(32)34-4-2/h5,7-8,15-16,21H,3-4,6,9-14,17-18H2,1-2H3/t21-/m1/s1
InChIKeyLIKPJUUAASSPRP-OAQYLSRUSA-N
MW498.65 g/mol
LogP3.58
Rot. Bonds8

About ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate (PubChem CID 93147991) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
PubChem CID93147991
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Nameethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(CC)cc(N4CCOCC4)n3)c2)C1
InChIInChI=1S/C26H34N4O4S/c1-3-22-16-23(29-11-13-33-14-12-29)28-26(27-22)35-18-19-7-5-8-20(15-19)24(31)30-10-6-9-21(17-30)25(32)34-4-2/h5,7-8,15-16,21H,3-4,6,9-14,17-18H2,1-2H3/t21-/m1/s1
InChIKeyLIKPJUUAASSPRP-OAQYLSRUSA-N
XLogP3.58
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[3-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 98407469
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322
ethyl 1-[3-[[4-[cyclohexyl(methyl)amino]-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 83273979
ethyl 1-[4-[[4-chloro-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 5165913
ethyl 1-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 4998665
ethyl 1-[3-[[4-(4-acetyl-4-phenylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 5221962
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-[4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754449
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
[3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 46147976
3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 42832534

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate (CID 93147991) is ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cccc(CSc3nc(CC)cc(N4CCOCC4)n3)c2)C1.
What is the InChIKey of ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
The InChIKey is LIKPJUUAASSPRP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-3-22-16-23(29-11-13-33-14-12-29)28-26(27-22)35-18-19-7-5-8-20(15-19)24(31)30-10-6-9-21(17-30)25(32)34-4-2/h5,7-8,15-16,21H,3-4,6,9-14,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 93147991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).