2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C21H25ClN2OS — CID 5130018

IUPAC2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIInChI=1S/C21H25ClN2OS/c1-14-8-10-24(11-9-14)20(25)13-26-21-16-4-2-3-5-18(16)23-19-12-15(22)6-7-17(19)21/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyDTLWHGNMTJNXLA-UHFFFAOYSA-N
MW388.96 g/mol
LogP5.12
Rot. Bonds3

About 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 5130018) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID5130018
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1
InChIInChI=1S/C21H25ClN2OS/c1-14-8-10-24(11-9-14)20(25)13-26-21-16-4-2-3-5-18(16)23-19-12-15(22)6-7-17(19)21/h6-7,12,14H,2-5,8-11,13H2,1H3
InChIKeyDTLWHGNMTJNXLA-UHFFFAOYSA-N
XLogP5.12
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.96
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 5130018) is 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)CC1.
What is the InChIKey of 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is DTLWHGNMTJNXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-14-8-10-24(11-9-14)20(25)13-26-21-16-4-2-3-5-18(16)23-19-12-15(22)6-7-17(19)21/h6-7,12,14H,2-5,8-11,13H2,1H3.
What are the key properties of 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 388.96 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 5130018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).