[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone

C22H24N2O2S2 — CID 32758997

IUPAC[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C22H24N2O2S2/c25-20(17-5-2-1-3-6-17)23-11-13-24(14-12-23)21(26)18-7-9-19(10-8-18)22-27-15-4-16-28-22/h1-3,5-10,22H,4,11-16H2
InChIKeyZUSWSQDLUXBSOD-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.15
Rot. Bonds3

About [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone

[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone (PubChem CID 32758997) has the molecular formula C22H24N2O2S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
PubChem CID32758997
Molecular FormulaC22H24N2O2S2
Molecular Weight412.58 g/mol
Exact Mass412.13
IUPAC Name[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1
InChIInChI=1S/C22H24N2O2S2/c25-20(17-5-2-1-3-6-17)23-11-13-24(14-12-23)21(26)18-7-9-19(10-8-18)22-27-15-4-16-28-22/h1-3,5-10,22H,4,11-16H2
InChIKeyZUSWSQDLUXBSOD-UHFFFAOYSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850061
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24610403
[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030060
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256
[(3R)-3-aminopyrrolidin-1-yl]-[4-(1,3-dithian-2-yl)phenyl]methanone;hydrochloride
CID 119410263
2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412
[4-(1,3-dithian-2-yl)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645227
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081384
N-butyl-2-[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]acetamide
CID 18163281
[4-(1,3-dithian-2-yl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226669
6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174763

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone (CID 32758997) is [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2ccc(C3SCCCS3)cc2)CC1.
What is the InChIKey of [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is ZUSWSQDLUXBSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S2/c25-20(17-5-2-1-3-6-17)23-11-13-24(14-12-23)21(26)18-7-9-19(10-8-18)22-27-15-4-16-28-22/h1-3,5-10,22H,4,11-16H2.
What are the key properties of [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone?
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 412.58 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 32758997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).