N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide

C21H27N3O3S — CID 90522839

IUPACN'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NCCN2CCC(c3cccs3)CC2)c1
InChIInChI=1S/C21H27N3O3S/c1-27-18-5-2-4-16(14-18)15-23-21(26)20(25)22-9-12-24-10-7-17(8-11-24)19-6-3-13-28-19/h2-6,13-14,17H,7-12,15H2,1H3,(H,22,25)(H,23,26)
InChIKeyIMYLJWURVVUOOR-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.37
Rot. Bonds7

About N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide

N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide (PubChem CID 90522839) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
PubChem CID90522839
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
SMILESCOc1cccc(CNC(=O)C(=O)NCCN2CCC(c3cccs3)CC2)c1
InChIInChI=1S/C21H27N3O3S/c1-27-18-5-2-4-16(14-18)15-23-21(26)20(25)22-9-12-24-10-7-17(8-11-24)19-6-3-13-28-19/h2-6,13-14,17H,7-12,15H2,1H3,(H,22,25)(H,23,26)
InChIKeyIMYLJWURVVUOOR-UHFFFAOYSA-N
XLogP2.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522902
1-(4-methoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522886
2-phenoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]propanamide
CID 121110194
1-(3,4-dimethoxyphenyl)-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522900
4-methoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 90522732
5-chloro-2-methoxy-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]benzamide
CID 90522639
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
N'-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)oxamide
CID 2212242
N'-(2-methyl-5-nitrophenyl)-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide
CID 90522852
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
N-[(3-methoxyphenyl)methyl]-2-thiophen-2-ylsulfonylacetamide
CID 42100153
2-(4-fluoropiperidin-1-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 171701324

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
The IUPAC name of N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide (CID 90522839) is N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide is COc1cccc(CNC(=O)C(=O)NCCN2CCC(c3cccs3)CC2)c1.
What is the InChIKey of N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
The InChIKey is IMYLJWURVVUOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-18-5-2-4-16(14-18)15-23-21(26)20(25)22-9-12-24-10-7-17(8-11-24)19-6-3-13-28-19/h2-6,13-14,17H,7-12,15H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide?
N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide has a molecular weight of 401.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyphenyl)methyl]-N-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]oxamide is sourced from PubChem (CID 90522839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).