4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine

C18H33N5S — CID 46984243

IUPAC4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine
SMILESCCCC(C)CN1CCC(n2cc(CN3CCSCC3)nn2)CC1
InChIInChI=1S/C18H33N5S/c1-3-4-16(2)13-21-7-5-18(6-8-21)23-15-17(19-20-23)14-22-9-11-24-12-10-22/h15-16,18H,3-14H2,1-2H3
InChIKeyHKWRNIXDWFLAPR-UHFFFAOYSA-N
MW351.56 g/mol
LogP2.90
Rot. Bonds7

About 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine

4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine (PubChem CID 46984243) has the molecular formula C18H33N5S and a molecular weight of 351.56 g/mol. Its IUPAC name is 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine
PubChem CID46984243
Molecular FormulaC18H33N5S
Molecular Weight351.56 g/mol
Exact Mass351.25
IUPAC Name4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine
SMILESCCCC(C)CN1CCC(n2cc(CN3CCSCC3)nn2)CC1
InChIInChI=1S/C18H33N5S/c1-3-4-16(2)13-21-7-5-18(6-8-21)23-15-17(19-20-23)14-22-9-11-24-12-10-22/h15-16,18H,3-14H2,1-2H3
InChIKeyHKWRNIXDWFLAPR-UHFFFAOYSA-N
XLogP2.90
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine (CID 46984243) is 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine is CCCC(C)CN1CCC(n2cc(CN3CCSCC3)nn2)CC1.
What is the InChIKey of 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine?
The InChIKey is HKWRNIXDWFLAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5S/c1-3-4-16(2)13-21-7-5-18(6-8-21)23-15-17(19-20-23)14-22-9-11-24-12-10-22/h15-16,18H,3-14H2,1-2H3.
What are the key properties of 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine?
4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine has a molecular weight of 351.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-(2-methylpentyl)piperidin-4-yl]triazol-4-yl]methyl]thiomorpholine is sourced from PubChem (CID 46984243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).