2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate

C22H40N2O4S — CID 155075563

IUPAC2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSCCC(=O)OC(C)(C)C1CCNCC1)C1CCNCC1
InChIInChI=1S/C22H40N2O4S/c1-21(2,17-5-11-23-12-6-17)27-19(25)9-15-29-16-10-20(26)28-22(3,4)18-7-13-24-14-8-18/h17-18,23-24H,5-16H2,1-4H3
InChIKeyNTOMLKARYLERSK-UHFFFAOYSA-N
MW428.64 g/mol
LogP3.14
Rot. Bonds10

About 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate

2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate (PubChem CID 155075563) has the molecular formula C22H40N2O4S and a molecular weight of 428.64 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
PubChem CID155075563
Molecular FormulaC22H40N2O4S
Molecular Weight428.64 g/mol
Exact Mass428.27
IUPAC Name2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSCCC(=O)OC(C)(C)C1CCNCC1)C1CCNCC1
InChIInChI=1S/C22H40N2O4S/c1-21(2,17-5-11-23-12-6-17)27-19(25)9-15-29-16-10-20(26)28-22(3,4)18-7-13-24-14-8-18/h17-18,23-24H,5-16H2,1-4H3
InChIKeyNTOMLKARYLERSK-UHFFFAOYSA-N
XLogP3.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
2-piperidin-4-ylpropan-2-yl propanoate
CID 155605403
bis(2-piperidin-4-ylpropan-2-yl) 2,2-dimethylpentanedioate
CID 155075566
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
2-piperidin-4-ylpropan-2-yl 2-sulfanylacetate
CID 168757919
2-piperidin-4-ylpropan-2-yl 3,3-difluorobutanoate
CID 157326852
tetrakis(2-piperidin-4-ylpropan-2-yl) cyclobutane-1,2,3,4-tetracarboxylate
CID 155075585
2-piperidin-4-ylpropan-2-yl (Z)-hex-3-enoate
CID 155075694
2-piperidin-4-ylpropan-2-yl 5-phenylpentanoate
CID 155076614
bis(2-piperidin-4-ylpropan-2-yl) cyclohexane-1,4-dicarboxylate
CID 155075621

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate (CID 155075563) is 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate is CC(C)(OC(=O)CCSCCC(=O)OC(C)(C)C1CCNCC1)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
The InChIKey is NTOMLKARYLERSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4S/c1-21(2,17-5-11-23-12-6-17)27-19(25)9-15-29-16-10-20(26)28-22(3,4)18-7-13-24-14-8-18/h17-18,23-24H,5-16H2,1-4H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate?
2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate has a molecular weight of 428.64 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate is sourced from PubChem (CID 155075563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).