N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide

C21H27N3O2S — CID 16932424

IUPACN'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
SMILESCC(C)c1ccc(NC(=O)C(=O)NCC(c2ccsc2)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-15(2)16-5-7-18(8-6-16)23-21(26)20(25)22-13-19(17-9-12-27-14-17)24-10-3-4-11-24/h5-9,12,14-15,19H,3-4,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPOOQYSCYSHJUHA-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.76
Rot. Bonds6

About N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide

N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide (PubChem CID 16932424) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide.

Molecular Properties

Compound NameN'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
PubChem CID16932424
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
SMILESCC(C)c1ccc(NC(=O)C(=O)NCC(c2ccsc2)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O2S/c1-15(2)16-5-7-18(8-6-16)23-21(26)20(25)22-13-19(17-9-12-27-14-17)24-10-3-4-11-24/h5-9,12,14-15,19H,3-4,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyPOOQYSCYSHJUHA-UHFFFAOYSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide?
The IUPAC name of N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide (CID 16932424) is N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide.
What is the SMILES notation for N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide?
The canonical SMILES for N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide is CC(C)c1ccc(NC(=O)C(=O)NCC(c2ccsc2)N2CCCC2)cc1.
What is the InChIKey of N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide?
The InChIKey is POOQYSCYSHJUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15(2)16-5-7-18(8-6-16)23-21(26)20(25)22-13-19(17-9-12-27-14-17)24-10-3-4-11-24/h5-9,12,14-15,19H,3-4,10-11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide?
N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide has a molecular weight of 385.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-propan-2-ylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide is sourced from PubChem (CID 16932424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).