(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide

C21H24N4O5S — CID 30863785

IUPAC(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O5S/c1-27-15-10-14(11-16(28-2)18(15)29-3)22-21(26)25-8-4-6-13(12-25)19-23-24-20(30-19)17-7-5-9-31-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyVTHBTBSTFHGAKG-ZDUSSCGKSA-N
MW444.51 g/mol
LogP4.24
Rot. Bonds6

About (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide

(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide (PubChem CID 30863785) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
PubChem CID30863785
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O5S/c1-27-15-10-14(11-16(28-2)18(15)29-3)22-21(26)25-8-4-6-13(12-25)19-23-24-20(30-19)17-7-5-9-31-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3,(H,22,26)/t13-/m0/s1
InChIKeyVTHBTBSTFHGAKG-ZDUSSCGKSA-N
XLogP4.24
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide (CID 30863785) is (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide is COc1cc(NC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
The InChIKey is VTHBTBSTFHGAKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-27-15-10-14(11-16(28-2)18(15)29-3)22-21(26)25-8-4-6-13(12-25)19-23-24-20(30-19)17-7-5-9-31-17/h5,7,9-11,13H,4,6,8,12H2,1-3H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide?
(3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 30863785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).