4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide

C27H29N7O3 — CID 175941870

IUPAC4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(CN2CC(CNC(=O)N3CCN(c4nc(-c5ccc(C#N)cc5)no4)CC3)CC2=O)cc1
InChIInChI=1S/C27H29N7O3/c1-19-2-4-21(5-3-19)17-34-18-22(14-24(34)35)16-29-26(36)32-10-12-33(13-11-32)27-30-25(31-37-27)23-8-6-20(15-28)7-9-23/h2-9,22H,10-14,16-18H2,1H3,(H,29,36)
InChIKeySOLKVXHCUZSJEN-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.80
Rot. Bonds6

About 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide

4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 175941870) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID175941870
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(CN2CC(CNC(=O)N3CCN(c4nc(-c5ccc(C#N)cc5)no4)CC3)CC2=O)cc1
InChIInChI=1S/C27H29N7O3/c1-19-2-4-21(5-3-19)17-34-18-22(14-24(34)35)16-29-26(36)32-10-12-33(13-11-32)27-30-25(31-37-27)23-8-6-20(15-28)7-9-23/h2-9,22H,10-14,16-18H2,1H3,(H,29,36)
InChIKeySOLKVXHCUZSJEN-UHFFFAOYSA-N
XLogP2.80
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]piperidine-4-carboxamide
CID 175941811
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-methylbenzamide
CID 16919275
N-ethyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-3-carboxamide
CID 75448602
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337
4-(3-chlorophenyl)-N-[[(3S)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 126434894
(3R)-1-benzyl-N-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95740886
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
1-[(4-methylphenyl)methyl]-5-oxo-N-(piperidin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 119461832
(2S)-N-(4-cyanophenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 7411418
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-(4-methylbenzoyl)pyrrolidin-3-yl]methyl]piperidine-4-carboxamide
CID 175941778
(4R)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 52735985
5-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 51131875

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide (CID 175941870) is 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide is Cc1ccc(CN2CC(CNC(=O)N3CCN(c4nc(-c5ccc(C#N)cc5)no4)CC3)CC2=O)cc1.
What is the InChIKey of 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is SOLKVXHCUZSJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-19-2-4-21(5-3-19)17-34-18-22(14-24(34)35)16-29-26(36)32-10-12-33(13-11-32)27-30-25(31-37-27)23-8-6-20(15-28)7-9-23/h2-9,22H,10-14,16-18H2,1H3,(H,29,36).
What are the key properties of 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenyl)-1,2,4-oxadiazol-5-yl]-N-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 175941870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).