3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide

C22H20ClN3O3S — CID 71907660

IUPAC3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)N2CCC(Oc3cccc(Cl)c3)C2)c1)c1cccs1
InChIInChI=1S/C22H20ClN3O3S/c23-15-4-1-7-18(12-15)29-19-9-10-26(14-19)22(28)25-17-6-2-5-16(13-17)24-21(27)20-8-3-11-30-20/h1-8,11-13,19H,9-10,14H2,(H,24,27)(H,25,28)
InChIKeyJEXZKHFEBVTCHI-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.34
Rot. Bonds5

About 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide

3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide (PubChem CID 71907660) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide
PubChem CID71907660
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc(NC(=O)N2CCC(Oc3cccc(Cl)c3)C2)c1)c1cccs1
InChIInChI=1S/C22H20ClN3O3S/c23-15-4-1-7-18(12-15)29-19-9-10-26(14-19)22(28)25-17-6-2-5-16(13-17)24-21(27)20-8-3-11-30-20/h1-8,11-13,19H,9-10,14H2,(H,24,27)(H,25,28)
InChIKeyJEXZKHFEBVTCHI-UHFFFAOYSA-N
XLogP5.34
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-3-(1,3-thiazol-2-yloxy)pyrrolidine-1-carboxamide
CID 121150643
N-(3-chlorophenyl)-4-pyridin-3-yloxypiperidine-1-carboxamide
CID 90566112
N-(3-chlorophenyl)-4-[2-(2-methoxyethylamino)-2-oxo-1-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxamide
CID 46020635
N-(3-chlorophenyl)-4-[(1R)-2-(2-methoxyethylamino)-2-oxo-1-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxamide
CID 93200178
1-(thiophene-2-carbonyl)-N-[3-(thiophene-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 31520919
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
1-[4-(3-chlorophenoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110356932
3-(3-fluorophenoxy)-N-[3-(methylcarbamoyl)phenyl]pyrrolidine-1-carboxamide
CID 136530045
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
4-morpholin-4-ylsulfonyl-N-[3-(thiophene-2-carbonylamino)phenyl]piperazine-1-carboxamide
CID 55698247
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-thiophen-2-ylethanone
CID 77090716

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide (CID 71907660) is 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1cccc(NC(=O)N2CCC(Oc3cccc(Cl)c3)C2)c1)c1cccs1.
What is the InChIKey of 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is JEXZKHFEBVTCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-15-4-1-7-18(12-15)29-19-9-10-26(14-19)22(28)25-17-6-2-5-16(13-17)24-21(27)20-8-3-11-30-20/h1-8,11-13,19H,9-10,14H2,(H,24,27)(H,25,28).
What are the key properties of 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide?
3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71907660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).