(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone

C14H20N2O2S — CID 177216779

IUPAC(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone
SMILESCOc1cc(C)c(SC)cc1C(=O)N1CCNCC1
InChIInChI=1S/C14H20N2O2S/c1-10-8-12(18-2)11(9-13(10)19-3)14(17)16-6-4-15-5-7-16/h8-9,15H,4-7H2,1-3H3
InChIKeyBPRXCQYAASSNHU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.77
Rot. Bonds3

About (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone

(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone (PubChem CID 177216779) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone
PubChem CID177216779
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone
SMILESCOc1cc(C)c(SC)cc1C(=O)N1CCNCC1
InChIInChI=1S/C14H20N2O2S/c1-10-8-12(18-2)11(9-13(10)19-3)14(17)16-6-4-15-5-7-16/h8-9,15H,4-7H2,1-3H3
InChIKeyBPRXCQYAASSNHU-UHFFFAOYSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diazepan-1-yl-(2,5-dimethoxy-4-methylphenyl)methanone
CID 95482231
(4-methoxy-2,5-dimethylphenyl)-piperazin-1-ylmethanone
CID 82131195
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
1,4-diazepan-1-yl-(2-methoxy-4-methylphenyl)methanone
CID 110833035
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027
(3,5-dimethoxy-4-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403756
1,4-diazepan-1-yl-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119415878
[4-chloro-5-(2-chlorophenyl)-2-methoxyphenyl]-piperazin-1-ylmethanone
CID 121247762
(7-methoxy-4-methyl-1H-indol-3-yl)-piperazin-1-ylmethanone
CID 96679890
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone?
The IUPAC name of (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone (CID 177216779) is (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone is COc1cc(C)c(SC)cc1C(=O)N1CCNCC1.
What is the InChIKey of (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone?
The InChIKey is BPRXCQYAASSNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-8-12(18-2)11(9-13(10)19-3)14(17)16-6-4-15-5-7-16/h8-9,15H,4-7H2,1-3H3.
What are the key properties of (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone?
(2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone has a molecular weight of 280.39 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methyl-5-methylsulfanylphenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 177216779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).