N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide

C22H30N6O3 — CID 110085831

IUPACN,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
SMILESCc1nonc1CN(C)C(=O)C1CN(C(=O)c2cccc(N3CCCC3)c2)CCN1C
InChIInChI=1S/C22H30N6O3/c1-16-19(24-31-23-16)14-26(3)22(30)20-15-28(12-11-25(20)2)21(29)17-7-6-8-18(13-17)27-9-4-5-10-27/h6-8,13,20H,4-5,9-12,14-15H2,1-3H3
InChIKeyQXEFNOGXVKXESY-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.39
Rot. Bonds5

About N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide

N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide (PubChem CID 110085831) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
PubChem CID110085831
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC NameN,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
SMILESCc1nonc1CN(C)C(=O)C1CN(C(=O)c2cccc(N3CCCC3)c2)CCN1C
InChIInChI=1S/C22H30N6O3/c1-16-19(24-31-23-16)14-26(3)22(30)20-15-28(12-11-25(20)2)21(29)17-7-6-8-18(13-17)27-9-4-5-10-27/h6-8,13,20H,4-5,9-12,14-15H2,1-3H3
InChIKeyQXEFNOGXVKXESY-UHFFFAOYSA-N
XLogP1.39
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
CID 124997001
1-(3-methoxybenzoyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-3-carboxamide
CID 110246710
(2S)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-methyl-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide
CID 124995026
(2S)-1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperazine-2-carboxylic acid
CID 125014139
4-[3-[(2,6-dimethylpyrimidin-4-yl)amino]benzoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086100
2-(2-methylcyclopropyl)-1-[4-(3-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 167812342
2-[(3R)-1-(1-ethylbenzimidazole-5-carbonyl)piperidin-3-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 125010912
(4-ethylsulfonylpiperidin-1-yl)-(3-pyrrolidin-1-ylphenyl)methanone
CID 136553816
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 110691904
6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45186718
2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527986

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
The IUPAC name of N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide (CID 110085831) is N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide.
What is the SMILES notation for N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
The canonical SMILES for N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide is Cc1nonc1CN(C)C(=O)C1CN(C(=O)c2cccc(N3CCCC3)c2)CCN1C.
What is the InChIKey of N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
The InChIKey is QXEFNOGXVKXESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-16-19(24-31-23-16)14-26(3)22(30)20-15-28(12-11-25(20)2)21(29)17-7-6-8-18(13-17)27-9-4-5-10-27/h6-8,13,20H,4-5,9-12,14-15H2,1-3H3.
What are the key properties of N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide?
N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(3-pyrrolidin-1-ylbenzoyl)piperazine-2-carboxamide is sourced from PubChem (CID 110085831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).