methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C16H20N4O4S2 — CID 34357473

IUPACmethyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3sc(C)nc3C)o2)CC1
InChIInChI=1S/C16H20N4O4S2/c1-9-13(26-10(2)17-9)14-18-19-16(24-14)25-8-12(21)20-6-4-11(5-7-20)15(22)23-3/h11H,4-8H2,1-3H3
InChIKeyQJKVTYTVWAPDGO-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.31
Rot. Bonds5

About methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 34357473) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID34357473
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Namemethyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSc2nnc(-c3sc(C)nc3C)o2)CC1
InChIInChI=1S/C16H20N4O4S2/c1-9-13(26-10(2)17-9)14-18-19-16(24-14)25-8-12(21)20-6-4-11(5-7-20)15(22)23-3/h11H,4-8H2,1-3H3
InChIKeyQJKVTYTVWAPDGO-UHFFFAOYSA-N
XLogP2.31
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 34357473) is methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSc2nnc(-c3sc(C)nc3C)o2)CC1.
What is the InChIKey of methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is QJKVTYTVWAPDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-9-13(26-10(2)17-9)14-18-19-16(24-14)25-8-12(21)20-6-4-11(5-7-20)15(22)23-3/h11H,4-8H2,1-3H3.
What are the key properties of methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 34357473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).