N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide

C25H27ClN4O2S — CID 52909637

IUPACN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide
SMILESCOCc1nccc([C@@H]2CCCN(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C25H27ClN4O2S/c1-32-17-24-27-13-12-21(28-24)18-5-4-14-30(15-18)16-25(31)29-22-6-2-3-7-23(22)33-20-10-8-19(26)9-11-20/h2-3,6-13,18H,4-5,14-17H2,1H3,(H,29,31)/t18-/m1/s1
InChIKeyYVTBZOCCEALHLS-GOSISDBHSA-N
MW483.04 g/mol
LogP5.25
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide

N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide (PubChem CID 52909637) has the molecular formula C25H27ClN4O2S and a molecular weight of 483.04 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide
PubChem CID52909637
Molecular FormulaC25H27ClN4O2S
Molecular Weight483.04 g/mol
Exact Mass482.15
IUPAC NameN-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide
SMILESCOCc1nccc([C@@H]2CCCN(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C25H27ClN4O2S/c1-32-17-24-27-13-12-21(28-24)18-5-4-14-30(15-18)16-25(31)29-22-6-2-3-7-23(22)33-20-10-8-19(26)9-11-20/h2-3,6-13,18H,4-5,14-17H2,1H3,(H,29,31)/t18-/m1/s1
InChIKeyYVTBZOCCEALHLS-GOSISDBHSA-N
XLogP5.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.04
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1-benzylpiperidin-3-yl)-2-(methoxymethyl)pyrimidine
CID 141454585
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 3955364
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 43025777
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359156
5-chloro-4-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]thiadiazole
CID 71891331
4-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]-2-(methoxymethyl)pyrimidine
CID 71891342
4-[(3R)-1-[(2,5-difluorophenyl)methyl]piperidin-3-yl]-2-(methoxymethyl)pyrimidine
CID 97063194
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
2-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 154774777
N-(2-chlorophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62546007
2-[(3S)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-N-pyridin-2-ylacetamide
CID 95809886

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide (CID 52909637) is N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide is COCc1nccc([C@@H]2CCCN(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide?
The InChIKey is YVTBZOCCEALHLS-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27ClN4O2S/c1-32-17-24-27-13-12-21(28-24)18-5-4-14-30(15-18)16-25(31)29-22-6-2-3-7-23(22)33-20-10-8-19(26)9-11-20/h2-3,6-13,18H,4-5,14-17H2,1H3,(H,29,31)/t18-/m1/s1.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide?
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide has a molecular weight of 483.04 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[(3R)-3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 52909637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).