4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine

C22H44N2S — CID 137482823

IUPAC4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine
SMILESCC(C)C(C)CN1CCSC(CC(C)C(C)CC2CCN(C)CC2)C1
InChIInChI=1S/C22H44N2S/c1-17(2)20(5)15-24-11-12-25-22(16-24)14-19(4)18(3)13-21-7-9-23(6)10-8-21/h17-22H,7-16H2,1-6H3
InChIKeyBZPHKMJKZIDURM-UHFFFAOYSA-N
MW368.68 g/mol
LogP5.09
Rot. Bonds8

About 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine

4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine (PubChem CID 137482823) has the molecular formula C22H44N2S and a molecular weight of 368.68 g/mol. Its IUPAC name is 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine.

Molecular Properties

Compound Name4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine
PubChem CID137482823
Molecular FormulaC22H44N2S
Molecular Weight368.68 g/mol
Exact Mass368.32
IUPAC Name4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine
SMILESCC(C)C(C)CN1CCSC(CC(C)C(C)CC2CCN(C)CC2)C1
InChIInChI=1S/C22H44N2S/c1-17(2)20(5)15-24-11-12-25-22(16-24)14-19(4)18(3)13-21-7-9-23(6)10-8-21/h17-22H,7-16H2,1-6H3
InChIKeyBZPHKMJKZIDURM-UHFFFAOYSA-N
XLogP5.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.68
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine?
The IUPAC name of 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine (CID 137482823) is 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine.
What is the SMILES notation for 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine?
The canonical SMILES for 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine is CC(C)C(C)CN1CCSC(CC(C)C(C)CC2CCN(C)CC2)C1.
What is the InChIKey of 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine?
The InChIKey is BZPHKMJKZIDURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2S/c1-17(2)20(5)15-24-11-12-25-22(16-24)14-19(4)18(3)13-21-7-9-23(6)10-8-21/h17-22H,7-16H2,1-6H3.
What are the key properties of 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine?
4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine has a molecular weight of 368.68 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylbutyl)-2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]thiomorpholine is sourced from PubChem (CID 137482823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).