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

C18H31N5S — CID 31053842

IUPAC4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine
SMILESCC1(C)CCCN1Cc1cn(C2CCN([C@@H]3CCSC3)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/t17-/m1/s1
InChIKeyKXWQDUIZDOCUDH-QGZVFWFLSA-N
MW349.55 g/mol
LogP2.79
Rot. Bonds4

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

4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine (PubChem CID 31053842) 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-[(3R)-thiolan-3-yl]piperidine.

Molecular Properties

Compound Name4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine
PubChem CID31053842
Molecular FormulaC18H31N5S
Molecular Weight349.55 g/mol
Exact Mass349.23
IUPAC Name4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine
SMILESCC1(C)CCCN1Cc1cn(C2CCN([C@@H]3CCSC3)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/t17-/m1/s1
InChIKeyKXWQDUIZDOCUDH-QGZVFWFLSA-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-[(3R)-thiolan-3-yl]piperidine?
The IUPAC name of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine (CID 31053842) is 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine.
What is the SMILES notation for 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine?
The canonical SMILES for 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine is CC1(C)CCCN1Cc1cn(C2CCN([C@@H]3CCSC3)CC2)nn1.
What is the InChIKey of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine?
The InChIKey is KXWQDUIZDOCUDH-QGZVFWFLSA-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/t17-/m1/s1.
What are the key properties of 4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-thiolan-3-yl]piperidine?
4-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]-1-[(3R)-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-[(3R)-thiolan-3-yl]piperidine is sourced from PubChem (CID 31053842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).