[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone

C13H17N3OS2 — CID 138607876

IUPAC[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone
SMILESO=C(N1CCN(SS)CC1)C1(c2cccnc2)CC1
InChIInChI=1S/C13H17N3OS2/c17-12(15-6-8-16(19-18)9-7-15)13(3-4-13)11-2-1-5-14-10-11/h1-2,5,10,18H,3-4,6-9H2
InChIKeyOHELEWBYMSELPW-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.75
Rot. Bonds3

About [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone

[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone (PubChem CID 138607876) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone
PubChem CID138607876
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone
SMILESO=C(N1CCN(SS)CC1)C1(c2cccnc2)CC1
InChIInChI=1S/C13H17N3OS2/c17-12(15-6-8-16(19-18)9-7-15)13(3-4-13)11-2-1-5-14-10-11/h1-2,5,10,18H,3-4,6-9H2
InChIKeyOHELEWBYMSELPW-UHFFFAOYSA-N
XLogP1.75
TPSA36.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-pyridin-3-ylpiperidine-4-carbonyl)piperazin-1-yl]acetate
CID 11035788
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
(1-phenylcyclopropyl)-[3-(pyridin-3-ylamino)pyrrolidin-1-yl]methanone
CID 53185393
1-pyridin-3-ylcyclopent-3-ene-1-carboxylic acid
CID 79006712
(1-pyridin-3-ylcyclobutyl)-spiro[1H-2-benzofuran-3,3'-pyrrolidine]-1'-ylmethanone
CID 141133219
cyclobutyl-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]methanone
CID 75369417
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-ylpiperidine-4-carboxylic acid
CID 54382242
[4-(4-fluorophenyl)oxan-4-yl]-(3-hydroxy-3-pyridin-3-ylazetidin-1-yl)methanone
CID 166306652
methyl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 116963934
(1-phenylcyclopentyl)-(4-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110103059
(1-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34004993

Frequently Asked Questions

What is the IUPAC name of [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone?
The IUPAC name of [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone (CID 138607876) is [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone.
What is the SMILES notation for [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone?
The canonical SMILES for [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone is O=C(N1CCN(SS)CC1)C1(c2cccnc2)CC1.
What is the InChIKey of [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone?
The InChIKey is OHELEWBYMSELPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c17-12(15-6-8-16(19-18)9-7-15)13(3-4-13)11-2-1-5-14-10-11/h1-2,5,10,18H,3-4,6-9H2.
What are the key properties of [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone?
[4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone has a molecular weight of 295.43 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(disulfanyl)piperazin-1-yl]-(1-pyridin-3-ylcyclopropyl)methanone is sourced from PubChem (CID 138607876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).