4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine

C18H31N5S — CID 45217884

IUPAC4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine
SMILESCC1(C)CCCN1Cc1cn(C2CCN(C3CCSC3)CC2)nn1
InChIInChI=1S/C18H31N5S/c1-18(2)7-3-8-22(18)12-15-13-23(20-19-15)16-4-9-21(10-5-16)17-6-11-24-14-17/h13,16-17H,3-12,14H2,1-2H3
InChIKeyKXWQDUIZDOCUDH-UHFFFAOYSA-N
MW349.55 g/mol
LogP2.79
Rot. Bonds4

About 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine

4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine (PubChem CID 45217884) has the molecular formula C18H31N5S and a molecular weight of 349.55 g/mol. Its IUPAC name is 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine.

Molecular Properties

Compound Name4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine
PubChem CID45217884
Molecular FormulaC18H31N5S
Molecular Weight349.55 g/mol
Exact Mass349.23
IUPAC Name4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine
SMILESCC1(C)CCCN1Cc1cn(C2CCN(C3CCSC3)CC2)nn1
InChIInChI=1S/C18H31N5S/c1-18(2)7-3-8-22(18)12-15-13-23(20-19-15)16-4-9-21(10-5-16)17-6-11-24-14-17/h13,16-17H,3-12,14H2,1-2H3
InChIKeyKXWQDUIZDOCUDH-UHFFFAOYSA-N
XLogP2.79
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine?
The IUPAC name of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine (CID 45217884) is 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine.
What is the SMILES notation for 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine?
The canonical SMILES for 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine is CC1(C)CCCN1Cc1cn(C2CCN(C3CCSC3)CC2)nn1.
What is the InChIKey of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine?
The InChIKey is KXWQDUIZDOCUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5S/c1-18(2)7-3-8-22(18)12-15-13-23(20-19-15)16-4-9-21(10-5-16)17-6-11-24-14-17/h13,16-17H,3-12,14H2,1-2H3.
What are the key properties of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine?
4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine has a molecular weight of 349.55 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-(thiolan-3-yl)piperidine is sourced from PubChem (CID 45217884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).