7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one

C18H26N2O2S — CID 134375895

IUPAC7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one
SMILESCOc1cc2c(cc1SN1CCN(C)CC1)CCC(=O)C2(C)C
InChIInChI=1S/C18H26N2O2S/c1-18(2)14-12-15(22-4)16(11-13(14)5-6-17(18)21)23-20-9-7-19(3)8-10-20/h11-12H,5-10H2,1-4H3
InChIKeyUGHHCICMYCXWQN-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.74
Rot. Bonds3

About 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one

7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one (PubChem CID 134375895) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one
PubChem CID134375895
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one
SMILESCOc1cc2c(cc1SN1CCN(C)CC1)CCC(=O)C2(C)C
InChIInChI=1S/C18H26N2O2S/c1-18(2)14-12-15(22-4)16(11-13(14)5-6-17(18)21)23-20-9-7-19(3)8-10-20/h11-12H,5-10H2,1-4H3
InChIKeyUGHHCICMYCXWQN-UHFFFAOYSA-N
XLogP2.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one?
The IUPAC name of 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one (CID 134375895) is 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one is COc1cc2c(cc1SN1CCN(C)CC1)CCC(=O)C2(C)C.
What is the InChIKey of 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one?
The InChIKey is UGHHCICMYCXWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-18(2)14-12-15(22-4)16(11-13(14)5-6-17(18)21)23-20-9-7-19(3)8-10-20/h11-12H,5-10H2,1-4H3.
What are the key properties of 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one?
7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one has a molecular weight of 334.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1,1-dimethyl-6-(4-methylpiperazin-1-yl)sulfanyl-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 134375895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).