5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide

C20H25ClN4O2S — CID 35574949

IUPAC5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2nc(SC)ncc2Cl)N2CCCCC2)cc1
InChIInChI=1S/C20H25ClN4O2S/c1-27-15-8-6-14(7-9-15)17(25-10-4-3-5-11-25)13-22-19(26)18-16(21)12-23-20(24-18)28-2/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyDKVRNZCRMYWIRS-QGZVFWFLSA-N
MW420.97 g/mol
LogP3.82
Rot. Bonds7

About 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 35574949) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID35574949
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2nc(SC)ncc2Cl)N2CCCCC2)cc1
InChIInChI=1S/C20H25ClN4O2S/c1-27-15-8-6-14(7-9-15)17(25-10-4-3-5-11-25)13-22-19(26)18-16(21)12-23-20(24-18)28-2/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H,22,26)/t17-/m1/s1
InChIKeyDKVRNZCRMYWIRS-QGZVFWFLSA-N
XLogP3.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
3-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyrazine-2-carboxamide
CID 42883480
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]pyridine-2-carboxamide
CID 46522817
5-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 43005379
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
2-(4-chlorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
CID 40897308
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
5-(2-chlorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 39959418
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
2,5-dichloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiophene-3-carboxamide
CID 17494054
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094
2-(4-methoxyphenoxy)-N-[2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 45155317

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 35574949) is 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide is COc1ccc([C@@H](CNC(=O)c2nc(SC)ncc2Cl)N2CCCCC2)cc1.
What is the InChIKey of 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is DKVRNZCRMYWIRS-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-27-15-8-6-14(7-9-15)17(25-10-4-3-5-11-25)13-22-19(26)18-16(21)12-23-20(24-18)28-2/h6-9,12,17H,3-5,10-11,13H2,1-2H3,(H,22,26)/t17-/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 420.97 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 35574949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).