(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone

C21H28Cl2N2OS — CID 18915174

IUPAC(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
SMILESO=C(C1CCCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCCC1
InChIInChI=1S/C21H28Cl2N2OS/c22-19-11-15-5-4-6-17(18(15)12-20(19)23)21(26)25-9-10-27-14-16(25)13-24-7-2-1-3-8-24/h11-12,16-17H,1-10,13-14H2
InChIKeyPVPGAWWTKGEOJJ-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.84
Rot. Bonds3

About (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone

(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone (PubChem CID 18915174) has the molecular formula C21H28Cl2N2OS and a molecular weight of 427.44 g/mol. Its IUPAC name is (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone.

Molecular Properties

Compound Name(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
PubChem CID18915174
Molecular FormulaC21H28Cl2N2OS
Molecular Weight427.44 g/mol
Exact Mass426.13
IUPAC Name(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone
SMILESO=C(C1CCCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCCC1
InChIInChI=1S/C21H28Cl2N2OS/c22-19-11-15-5-4-6-17(18(15)12-20(19)23)21(26)25-9-10-27-14-16(25)13-24-7-2-1-3-8-24/h11-12,16-17H,1-10,13-14H2
InChIKeyPVPGAWWTKGEOJJ-UHFFFAOYSA-N
XLogP4.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The IUPAC name of (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone (CID 18915174) is (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone.
What is the SMILES notation for (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The canonical SMILES for (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone is O=C(C1CCCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCCC1.
What is the InChIKey of (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
The InChIKey is PVPGAWWTKGEOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2OS/c22-19-11-15-5-4-6-17(18(15)12-20(19)23)21(26)25-9-10-27-14-16(25)13-24-7-2-1-3-8-24/h11-12,16-17H,1-10,13-14H2.
What are the key properties of (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone?
(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone has a molecular weight of 427.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)-[3-(piperidin-1-ylmethyl)thiomorpholin-4-yl]methanone is sourced from PubChem (CID 18915174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).