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

C17H24N2O2S2 — CID 2988356

IUPAC(4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C17H24N2O2S2/c1-12-14-13(4-3-5-17(14)22-10-11-23-17)21-15(12)16(20)19-8-6-18(2)7-9-19/h3-11H2,1-2H3
InChIKeyOJUAKIHBZTXROD-UHFFFAOYSA-N
MW352.53 g/mol
LogP2.94
Rot. Bonds1

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

(4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone (PubChem CID 2988356) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
PubChem CID2988356
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC Name(4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C17H24N2O2S2/c1-12-14-13(4-3-5-17(14)22-10-11-23-17)21-15(12)16(20)19-8-6-18(2)7-9-19/h3-11H2,1-2H3
InChIKeyOJUAKIHBZTXROD-UHFFFAOYSA-N
XLogP2.94
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone (CID 2988356) is (4-methylpiperazin-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-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The InChIKey is OJUAKIHBZTXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-12-14-13(4-3-5-17(14)22-10-11-23-17)21-15(12)16(20)19-8-6-18(2)7-9-19/h3-11H2,1-2H3.
What are the key properties of (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
(4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone has a molecular weight of 352.53 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone is sourced from PubChem (CID 2988356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).