(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide

C21H24N4O3S — CID 30863776

IUPAC(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)cc1
InChIInChI=1S/C21H24N4O3S/c1-27-17-8-6-15(7-9-17)10-11-22-21(26)25-12-2-4-16(14-25)19-23-24-20(28-19)18-5-3-13-29-18/h3,5-9,13,16H,2,4,10-12,14H2,1H3,(H,22,26)/t16-/m0/s1
InChIKeyULJWOTRTIOOCJQ-INIZCTEOSA-N
MW412.52 g/mol
LogP3.94
Rot. Bonds6

About (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide

(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide (PubChem CID 30863776) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
PubChem CID30863776
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide
SMILESCOc1ccc(CCNC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)cc1
InChIInChI=1S/C21H24N4O3S/c1-27-17-8-6-15(7-9-17)10-11-22-21(26)25-12-2-4-16(14-25)19-23-24-20(28-19)18-5-3-13-29-18/h3,5-9,13,16H,2,4,10-12,14H2,1H3,(H,22,26)/t16-/m0/s1
InChIKeyULJWOTRTIOOCJQ-INIZCTEOSA-N
XLogP3.94
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide (CID 30863776) is (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide is COc1ccc(CCNC(=O)N2CCC[C@H](c3nnc(-c4cccs4)o3)C2)cc1.
What is the InChIKey of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is ULJWOTRTIOOCJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-27-17-8-6-15(7-9-17)10-11-22-21(26)25-12-2-4-16(14-25)19-23-24-20(28-19)18-5-3-13-29-18/h3,5-9,13,16H,2,4,10-12,14H2,1H3,(H,22,26)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide?
(3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methoxyphenyl)ethyl]-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 30863776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).