5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one

C22H29N3O4S — CID 3314499

IUPAC5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)C3CC(=O)OC3(C)C)CC2)n1
InChIInChI=1S/C22H29N3O4S/c1-14-4-5-16(20(27)25-10-11-30-13-25)19(23-14)15-6-8-24(9-7-15)21(28)17-12-18(26)29-22(17,2)3/h4-5,15,17H,6-13H2,1-3H3
InChIKeyHDGSDRVDCRLLSP-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.58
Rot. Bonds3

About 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one

5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one (PubChem CID 3314499) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one
PubChem CID3314499
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)C3CC(=O)OC3(C)C)CC2)n1
InChIInChI=1S/C22H29N3O4S/c1-14-4-5-16(20(27)25-10-11-30-13-25)19(23-14)15-6-8-24(9-7-15)21(28)17-12-18(26)29-22(17,2)3/h4-5,15,17H,6-13H2,1-3H3
InChIKeyHDGSDRVDCRLLSP-UHFFFAOYSA-N
XLogP2.58
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one?
The IUPAC name of 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one (CID 3314499) is 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one?
The canonical SMILES for 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one is Cc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)C3CC(=O)OC3(C)C)CC2)n1.
What is the InChIKey of 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one?
The InChIKey is HDGSDRVDCRLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14-4-5-16(20(27)25-10-11-30-13-25)19(23-14)15-6-8-24(9-7-15)21(28)17-12-18(26)29-22(17,2)3/h4-5,15,17H,6-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one?
5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one has a molecular weight of 431.56 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidine-1-carbonyl]oxolan-2-one is sourced from PubChem (CID 3314499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).