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

C21H42N2S — CID 130410613

IUPAC2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine
SMILESCC[C@@H](C)CN1CCSC(CC(C)C(C)CC2CCN(C)CC2)C1
InChIInChI=1S/C21H42N2S/c1-6-17(2)15-23-11-12-24-21(16-23)14-19(4)18(3)13-20-7-9-22(5)10-8-20/h17-21H,6-16H2,1-5H3/t17-,18?,19?,21?/m1/s1
InChIKeyRUOVYWAPGMTQFG-PMRGXDQWSA-N
MW354.65 g/mol
LogP4.84
Rot. Bonds8

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

2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine (PubChem CID 130410613) has the molecular formula C21H42N2S and a molecular weight of 354.65 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine.

Molecular Properties

Compound Name2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine
PubChem CID130410613
Molecular FormulaC21H42N2S
Molecular Weight354.65 g/mol
Exact Mass354.31
IUPAC Name2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine
SMILESCC[C@@H](C)CN1CCSC(CC(C)C(C)CC2CCN(C)CC2)C1
InChIInChI=1S/C21H42N2S/c1-6-17(2)15-23-11-12-24-21(16-23)14-19(4)18(3)13-20-7-9-22(5)10-8-20/h17-21H,6-16H2,1-5H3/t17-,18?,19?,21?/m1/s1
InChIKeyRUOVYWAPGMTQFG-PMRGXDQWSA-N
XLogP4.84
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.65
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine?
The IUPAC name of 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine (CID 130410613) is 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine.
What is the SMILES notation for 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine?
The canonical SMILES for 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine is CC[C@@H](C)CN1CCSC(CC(C)C(C)CC2CCN(C)CC2)C1.
What is the InChIKey of 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine?
The InChIKey is RUOVYWAPGMTQFG-PMRGXDQWSA-N. The full InChI is InChI=1S/C21H42N2S/c1-6-17(2)15-23-11-12-24-21(16-23)14-19(4)18(3)13-20-7-9-22(5)10-8-20/h17-21H,6-16H2,1-5H3/t17-,18?,19?,21?/m1/s1.
What are the key properties of 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine?
2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine has a molecular weight of 354.65 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-4-(1-methylpiperidin-4-yl)butyl]-4-[(2R)-2-methylbutyl]thiomorpholine is sourced from PubChem (CID 130410613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).