(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone

C18H25NO2S2 — CID 18832092

IUPAC(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C18H25NO2S2/c1-12-5-8-19(9-6-12)17(20)16-13(2)15-14(21-16)4-3-7-18(15)22-10-11-23-18/h12H,3-11H2,1-2H3
InChIKeyMYEHVNWVYRHWLK-UHFFFAOYSA-N
MW351.54 g/mol
LogP4.43
Rot. Bonds1

About (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone

(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone (PubChem CID 18832092) has the molecular formula C18H25NO2S2 and a molecular weight of 351.54 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
PubChem CID18832092
Molecular FormulaC18H25NO2S2
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC Name(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
SMILESCc1c(C(=O)N2CCC(C)CC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C18H25NO2S2/c1-12-5-8-19(9-6-12)17(20)16-13(2)15-14(21-16)4-3-7-18(15)22-10-11-23-18/h12H,3-11H2,1-2H3
InChIKeyMYEHVNWVYRHWLK-UHFFFAOYSA-N
XLogP4.43
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone (CID 18832092) is (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone is Cc1c(C(=O)N2CCC(C)CC2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The InChIKey is MYEHVNWVYRHWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S2/c1-12-5-8-19(9-6-12)17(20)16-13(2)15-14(21-16)4-3-7-18(15)22-10-11-23-18/h12H,3-11H2,1-2H3.
What are the key properties of (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
(4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone has a molecular weight of 351.54 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone is sourced from PubChem (CID 18832092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).