2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C22H20Cl2N4O3S — CID 17203730

IUPAC2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C22H20Cl2N4O3S/c1-22(2,31-17-9-5-15(24)6-10-17)20(30)25-21-27-26-19(32-21)13-11-18(29)28(12-13)16-7-3-14(23)4-8-16/h3-10,13H,11-12H2,1-2H3,(H,25,27,30)
InChIKeyFKVOAYXOIPFGFR-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.16
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 17203730) has the molecular formula C22H20Cl2N4O3S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID17203730
Molecular FormulaC22H20Cl2N4O3S
Molecular Weight491.40 g/mol
Exact Mass490.06
IUPAC Name2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C22H20Cl2N4O3S/c1-22(2,31-17-9-5-15(24)6-10-17)20(30)25-21-27-26-19(32-21)13-11-18(29)28(12-13)16-7-3-14(23)4-8-16/h3-10,13H,11-12H2,1-2H3,(H,25,27,30)
InChIKeyFKVOAYXOIPFGFR-UHFFFAOYSA-N
XLogP5.16
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 17203658
2,2,2-trichloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203625
5-chloro-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 17203515
4-acetamido-N-[5-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966018
4-acetamido-N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40966020
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
1-(4-methoxyphenyl)-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17204156
N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 17203972
N-[5-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 40966508
2,2-dimethyl-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]propanamide
CID 17203656
N-[5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 17203643
2-(2-methoxyphenyl)-N-[5-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17203251

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 17203730) is 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(C2CC(=O)N(c3ccc(Cl)cc3)C2)s1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is FKVOAYXOIPFGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3S/c1-22(2,31-17-9-5-15(24)6-10-17)20(30)25-21-27-26-19(32-21)13-11-18(29)28(12-13)16-7-3-14(23)4-8-16/h3-10,13H,11-12H2,1-2H3,(H,25,27,30).
What are the key properties of 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 491.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 17203730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).