[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone

C20H27N3O2S2 — CID 24610403

IUPAC[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H27N3O2S2/c24-18(16-4-6-17(7-5-16)19-26-14-15-27-19)21-10-12-23(13-11-21)20(25)22-8-2-1-3-9-22/h4-7,19H,1-3,8-15H2
InChIKeyMBUJGFQNDASUIB-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.53
Rot. Bonds2

About [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone

[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone (PubChem CID 24610403) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
PubChem CID24610403
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2SCCS2)cc1)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H27N3O2S2/c24-18(16-4-6-17(7-5-16)19-26-14-15-27-19)21-10-12-23(13-11-21)20(25)22-8-2-1-3-9-22/h4-7,19H,1-3,8-15H2
InChIKeyMBUJGFQNDASUIB-UHFFFAOYSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(1,3-dithiolan-2-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999412
[4-[4-(1,3-dithian-2-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 32758997
[4-(1,3-dithiolan-2-yl)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 46602256
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081384
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850061
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone
CID 120658067
[4-(1,3-dithian-2-yl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030060
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
(4-cyclohexylphenyl)-pyrrolidin-1-ylmethanone
CID 78791688
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
[4-(1,3-dithian-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18230696

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone (CID 24610403) is [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc(C2SCCS2)cc1)N1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
The InChIKey is MBUJGFQNDASUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c24-18(16-4-6-17(7-5-16)19-26-14-15-27-19)21-10-12-23(13-11-21)20(25)22-8-2-1-3-9-22/h4-7,19H,1-3,8-15H2.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone?
[4-(1,3-dithiolan-2-yl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone has a molecular weight of 405.59 g/mol, XLogP of 3.53, 2 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-(piperidine-1-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24610403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).