[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

C17H24N2OS2 — CID 46602256

IUPAC[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1
InChIInChI=1S/C17H24N2OS2/c1-13(2)18-7-9-19(10-8-18)16(20)14-3-5-15(6-4-14)17-21-11-12-22-17/h3-6,13,17H,7-12H2,1-2H3
InChIKeyFIUHYXLHTJQFAW-UHFFFAOYSA-N
MW336.53 g/mol
LogP3.33
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone

[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 46602256) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID46602256
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1
InChIInChI=1S/C17H24N2OS2/c1-13(2)18-7-9-19(10-8-18)16(20)14-3-5-15(6-4-14)17-21-11-12-22-17/h3-6,13,17H,7-12H2,1-2H3
InChIKeyFIUHYXLHTJQFAW-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081384
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
1,3-benzodioxol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 37299966
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174763
CID 143452875
CID 143452875
[4-(1,3-dithiolan-2-yl)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26787762
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850061

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 46602256) is [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is FIUHYXLHTJQFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-13(2)18-7-9-19(10-8-18)16(20)14-3-5-15(6-4-14)17-21-11-12-22-17/h3-6,13,17H,7-12H2,1-2H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 336.53 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 46602256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).