N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C20H25ClN4OS — CID 55428451

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H25ClN4OS/c1-14-11-15(2)23-20(22-14)27-13-19(26)24-18-7-9-25(10-8-18)12-16-3-5-17(21)6-4-16/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,24,26)
InChIKeyFBZSKKBWLHDGLI-UHFFFAOYSA-N
MW404.97 g/mol
LogP3.62
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 55428451) has the molecular formula C20H25ClN4OS and a molecular weight of 404.97 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID55428451
Molecular FormulaC20H25ClN4OS
Molecular Weight404.97 g/mol
Exact Mass404.14
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C20H25ClN4OS/c1-14-11-15(2)23-20(22-14)27-13-19(26)24-18-7-9-25(10-8-18)12-16-3-5-17(21)6-4-16/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,24,26)
InChIKeyFBZSKKBWLHDGLI-UHFFFAOYSA-N
XLogP3.62
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.97
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 43010658
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 8934702
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dimethylphenyl)acetamide
CID 18121031
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 18130863
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119389604
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
2-(4-chlorophenyl)sulfanyl-N-(1-methylpiperidin-4-yl)acetamide
CID 53279584
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(4-ethylphenyl)propanamide
CID 55428414
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 55428451) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)NC2CCN(Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is FBZSKKBWLHDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4OS/c1-14-11-15(2)23-20(22-14)27-13-19(26)24-18-7-9-25(10-8-18)12-16-3-5-17(21)6-4-16/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 404.97 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 55428451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).