4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide

C19H27Cl4N3O2S — CID 10940079

IUPAC4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
SMILESCC(CC(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1CCCC1c1nccs1)C(Cl)Cl
InChIInChI=1S/C19H27Cl4N3O2S/c1-11(16(20)21)9-14(25(3)15(27)10-12(2)17(22)23)19(28)26-7-4-5-13(26)18-24-6-8-29-18/h6,8,11-14,16-17H,4-5,7,9-10H2,1-3H3
InChIKeySYGJZULBETXLGR-UHFFFAOYSA-N
MW503.32 g/mol
LogP5.29
Rot. Bonds9

About 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide

4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide (PubChem CID 10940079) has the molecular formula C19H27Cl4N3O2S and a molecular weight of 503.32 g/mol. Its IUPAC name is 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
PubChem CID10940079
Molecular FormulaC19H27Cl4N3O2S
Molecular Weight503.32 g/mol
Exact Mass501.06
IUPAC Name4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
SMILESCC(CC(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1CCCC1c1nccs1)C(Cl)Cl
InChIInChI=1S/C19H27Cl4N3O2S/c1-11(16(20)21)9-14(25(3)15(27)10-12(2)17(22)23)19(28)26-7-4-5-13(26)18-24-6-8-29-18/h6,8,11-14,16-17H,4-5,7,9-10H2,1-3H3
InChIKeySYGJZULBETXLGR-UHFFFAOYSA-N
XLogP5.29
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.32
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide?
The IUPAC name of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide (CID 10940079) is 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide?
The canonical SMILES for 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide is CC(CC(=O)N(C)C(CC(C)C(Cl)Cl)C(=O)N1CCCC1c1nccs1)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide?
The InChIKey is SYGJZULBETXLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl4N3O2S/c1-11(16(20)21)9-14(25(3)15(27)10-12(2)17(22)23)19(28)26-7-4-5-13(26)18-24-6-8-29-18/h6,8,11-14,16-17H,4-5,7,9-10H2,1-3H3.
What are the key properties of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide?
4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 503.32 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 10940079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).