1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine

C21H40N4S2 — CID 167278686

IUPAC1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine
SMILESCC(C)C1CN(C2CCN(C3CCN(C4CCN(SS)CC4)CC3)CC2)C1
InChIInChI=1S/C21H40N4S2/c1-17(2)18-15-24(16-18)21-5-11-22(12-6-21)19-3-9-23(10-4-19)20-7-13-25(27-26)14-8-20/h17-21,26H,3-16H2,1-2H3
InChIKeyRCGAPFNLLXBJPJ-UHFFFAOYSA-N
MW412.71 g/mol
LogP3.46
Rot. Bonds5

About 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine

1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine (PubChem CID 167278686) has the molecular formula C21H40N4S2 and a molecular weight of 412.71 g/mol. Its IUPAC name is 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine.

Molecular Properties

Compound Name1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine
PubChem CID167278686
Molecular FormulaC21H40N4S2
Molecular Weight412.71 g/mol
Exact Mass412.27
IUPAC Name1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine
SMILESCC(C)C1CN(C2CCN(C3CCN(C4CCN(SS)CC4)CC3)CC2)C1
InChIInChI=1S/C21H40N4S2/c1-17(2)18-15-24(16-18)21-5-11-22(12-6-21)19-3-9-23(10-4-19)20-7-13-25(27-26)14-8-20/h17-21,26H,3-16H2,1-2H3
InChIKeyRCGAPFNLLXBJPJ-UHFFFAOYSA-N
XLogP3.46
TPSA12.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine?
The IUPAC name of 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine (CID 167278686) is 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine.
What is the SMILES notation for 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine?
The canonical SMILES for 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine is CC(C)C1CN(C2CCN(C3CCN(C4CCN(SS)CC4)CC3)CC2)C1.
What is the InChIKey of 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine?
The InChIKey is RCGAPFNLLXBJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4S2/c1-17(2)18-15-24(16-18)21-5-11-22(12-6-21)19-3-9-23(10-4-19)20-7-13-25(27-26)14-8-20/h17-21,26H,3-16H2,1-2H3.
What are the key properties of 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine?
1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine has a molecular weight of 412.71 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-4-[4-[4-(3-propan-2-ylazetidin-1-yl)piperidin-1-yl]piperidin-1-yl]piperidine is sourced from PubChem (CID 167278686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).