6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C21H26Cl2N2O2S — CID 18914984

IUPAC6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCSCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H26Cl2N2O2S/c22-18-10-16-15(4-5-20(26)17(16)11-19(18)23)21(27)25-8-9-28-13-14(25)12-24-6-2-1-3-7-24/h10-11,14-15H,1-9,12-13H2
InChIKeyWGMNIAVFLKPOGW-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.48
Rot. Bonds3

About 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 18914984) has the molecular formula C21H26Cl2N2O2S and a molecular weight of 441.42 g/mol. Its IUPAC name is 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID18914984
Molecular FormulaC21H26Cl2N2O2S
Molecular Weight441.42 g/mol
Exact Mass440.11
IUPAC Name6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCC(C(=O)N2CCSCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C21H26Cl2N2O2S/c22-18-10-16-15(4-5-20(26)17(16)11-19(18)23)21(27)25-8-9-28-13-14(25)12-24-6-2-1-3-7-24/h10-11,14-15H,1-9,12-13H2
InChIKeyWGMNIAVFLKPOGW-UHFFFAOYSA-N
XLogP4.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dichloro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730164
5,6-Dichloro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730168
6,7-dichloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15730170
(5,6-dichloro-2,3-dihydro-1H-inden-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914955
(6,7-Dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915140
(6,7-Dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18915174
5,6-Dichloro-3-[2-(piperidin-1-ylmethyl)piperidine-1-carbonyl]-2,3-dihydroinden-1-one
CID 15132422
6,7-dichloro-4-[2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15132424
7-chloro-4-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15730169
(4S)-6,7-dichloro-4-[(3S)-3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15730171
6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
CID 15730180
(6-Chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
CID 18914960

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 18914984) is 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is O=C1CCC(C(=O)N2CCSCC2CN2CCCCC2)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is WGMNIAVFLKPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2S/c22-18-10-16-15(4-5-20(26)17(16)11-19(18)23)21(27)25-8-9-28-13-14(25)12-24-6-2-1-3-7-24/h10-11,14-15H,1-9,12-13H2.
What are the key properties of 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 441.42 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 18914984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).