[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

C25H29N3O4S — CID 74226934

IUPAC[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCC(c2nc(C)ccc2C(=O)N2CCSC2)CC1)c1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-17-8-9-21(24(30)28-14-15-33-16-28)22(26-17)19-10-12-27(13-11-19)25(31)23(32-18(2)29)20-6-4-3-5-7-20/h3-9,19,23H,10-16H2,1-2H3/t23-/m0/s1
InChIKeyOJBROWRFLGBCJX-QHCPKHFHSA-N
MW467.59 g/mol
LogP3.55
Rot. Bonds5

About [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate

[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (PubChem CID 74226934) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
PubChem CID74226934
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate
SMILESCC(=O)O[C@H](C(=O)N1CCC(c2nc(C)ccc2C(=O)N2CCSC2)CC1)c1ccccc1
InChIInChI=1S/C25H29N3O4S/c1-17-8-9-21(24(30)28-14-15-33-16-28)22(26-17)19-10-12-27(13-11-19)25(31)23(32-18(2)29)20-6-4-3-5-7-20/h3-9,19,23H,10-16H2,1-2H3/t23-/m0/s1
InChIKeyOJBROWRFLGBCJX-QHCPKHFHSA-N
XLogP3.55
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate (CID 74226934) is [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is CC(=O)O[C@H](C(=O)N1CCC(c2nc(C)ccc2C(=O)N2CCSC2)CC1)c1ccccc1.
What is the InChIKey of [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
The InChIKey is OJBROWRFLGBCJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17-8-9-21(24(30)28-14-15-33-16-28)22(26-17)19-10-12-27(13-11-19)25(31)23(32-18(2)29)20-6-4-3-5-7-20/h3-9,19,23H,10-16H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate has a molecular weight of 467.59 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 74226934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).