4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide

C22H26N4O3S — CID 24733080

IUPAC4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(CCCOc2cccc(C#N)c2)CCN1C(=O)Cc1cccs1
InChIInChI=1S/C22H26N4O3S/c1-24-22(28)20-16-25(8-4-11-29-18-6-2-5-17(13-18)15-23)9-10-26(20)21(27)14-19-7-3-12-30-19/h2-3,5-7,12-13,20H,4,8-11,14,16H2,1H3,(H,24,28)
InChIKeyVNXBVUIDSYTOMY-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.89
Rot. Bonds8

About 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide

4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide (PubChem CID 24733080) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide
PubChem CID24733080
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide
SMILESCNC(=O)C1CN(CCCOc2cccc(C#N)c2)CCN1C(=O)Cc1cccs1
InChIInChI=1S/C22H26N4O3S/c1-24-22(28)20-16-25(8-4-11-29-18-6-2-5-17(13-18)15-23)9-10-26(20)21(27)14-19-7-3-12-30-19/h2-3,5-7,12-13,20H,4,8-11,14,16H2,1H3,(H,24,28)
InChIKeyVNXBVUIDSYTOMY-UHFFFAOYSA-N
XLogP1.89
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(morpholine-4-carbonyl)piperazine-2-carboxamide
CID 24733789
4-[2-(benzenesulfonyl)ethyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide
CID 24733027
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
4-[2-(4-fluorophenoxy)ethyl]-1-(3-methoxybenzoyl)-N-methylpiperazine-2-carboxamide
CID 24733035
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
CID 19900576
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propoxy]benzonitrile
CID 112824313
1-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 16671127

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide?
The IUPAC name of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide (CID 24733080) is 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide is CNC(=O)C1CN(CCCOc2cccc(C#N)c2)CCN1C(=O)Cc1cccs1.
What is the InChIKey of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide?
The InChIKey is VNXBVUIDSYTOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-24-22(28)20-16-25(8-4-11-29-18-6-2-5-17(13-18)15-23)9-10-26(20)21(27)14-19-7-3-12-30-19/h2-3,5-7,12-13,20H,4,8-11,14,16H2,1H3,(H,24,28).
What are the key properties of 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide?
4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-cyanophenoxy)propyl]-N-methyl-1-(2-thiophen-2-ylacetyl)piperazine-2-carboxamide is sourced from PubChem (CID 24733080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).