N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide

C26H30N6O3 — CID 92888836

IUPACN-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(C)cc5)C4)n3)cc2)CC1
InChIInChI=1S/C26H30N6O3/c1-3-27-26(34)31-14-12-30(13-15-31)21-10-6-19(7-11-21)24-28-25(35-29-24)20-16-23(33)32(17-20)22-8-4-18(2)5-9-22/h4-11,20H,3,12-17H2,1-2H3,(H,27,34)/t20-/m0/s1
InChIKeyABDNRTZLEIJTAT-FQEVSTJZSA-N
MW474.57 g/mol
LogP3.42
Rot. Bonds5

About N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide

N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide (PubChem CID 92888836) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide
PubChem CID92888836
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC NameN-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(C)cc5)C4)n3)cc2)CC1
InChIInChI=1S/C26H30N6O3/c1-3-27-26(34)31-14-12-30(13-15-31)21-10-6-19(7-11-21)24-28-25(35-29-24)20-16-23(33)32(17-20)22-8-4-18(2)5-9-22/h4-11,20H,3,12-17H2,1-2H3,(H,27,34)/t20-/m0/s1
InChIKeyABDNRTZLEIJTAT-FQEVSTJZSA-N
XLogP3.42
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide (CID 92888836) is N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(-c3noc([C@H]4CC(=O)N(c5ccc(C)cc5)C4)n3)cc2)CC1.
What is the InChIKey of N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide?
The InChIKey is ABDNRTZLEIJTAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-3-27-26(34)31-14-12-30(13-15-31)21-10-6-19(7-11-21)24-28-25(35-29-24)20-16-23(33)32(17-20)22-8-4-18(2)5-9-22/h4-11,20H,3,12-17H2,1-2H3,(H,27,34)/t20-/m0/s1.
What are the key properties of N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide?
N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-[5-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 92888836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).