(2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C21H28N4O3S — CID 8927363

IUPAC(2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)Nc2nnc(CC)s2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C21H28N4O3S/c1-4-6-13-25-18(26)12-11-15(19(25)14-9-7-8-10-16(14)28-3)20(27)22-21-24-23-17(5-2)29-21/h7-10,15,19H,4-6,11-13H2,1-3H3,(H,22,24,27)/t15-,19-/m0/s1
InChIKeyYEJVEPVIFHYMIR-KXBFYZLASA-N
MW416.55 g/mol
LogP3.83
Rot. Bonds8

About (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 8927363) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID8927363
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCCCN1C(=O)CC[C@H](C(=O)Nc2nnc(CC)s2)[C@@H]1c1ccccc1OC
InChIInChI=1S/C21H28N4O3S/c1-4-6-13-25-18(26)12-11-15(19(25)14-9-7-8-10-16(14)28-3)20(27)22-21-24-23-17(5-2)29-21/h7-10,15,19H,4-6,11-13H2,1-3H3,(H,22,24,27)/t15-,19-/m0/s1
InChIKeyYEJVEPVIFHYMIR-KXBFYZLASA-N
XLogP3.83
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 8927363) is (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCCCN1C(=O)CC[C@H](C(=O)Nc2nnc(CC)s2)[C@@H]1c1ccccc1OC.
What is the InChIKey of (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is YEJVEPVIFHYMIR-KXBFYZLASA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-4-6-13-25-18(26)12-11-15(19(25)14-9-7-8-10-16(14)28-3)20(27)22-21-24-23-17(5-2)29-21/h7-10,15,19H,4-6,11-13H2,1-3H3,(H,22,24,27)/t15-,19-/m0/s1.
What are the key properties of (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-butyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 8927363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).