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

C20H29Cl4N3O2S — CID 10874983

IUPAC4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide
SMILESCC1CC(c2nccs2)N(C(=O)C(CC(C)C(Cl)Cl)N(C)C(=O)CC(C)C(Cl)Cl)C1
InChIInChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3
InChIKeyHDSPSTLDRVPLIV-UHFFFAOYSA-N
MW517.35 g/mol
LogP5.54
Rot. Bonds9

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

4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide (PubChem CID 10874983) has the molecular formula C20H29Cl4N3O2S and a molecular weight of 517.35 g/mol. Its IUPAC name is 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide
PubChem CID10874983
Molecular FormulaC20H29Cl4N3O2S
Molecular Weight517.35 g/mol
Exact Mass515.07
IUPAC Name4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide
SMILESCC1CC(c2nccs2)N(C(=O)C(CC(C)C(Cl)Cl)N(C)C(=O)CC(C)C(Cl)Cl)C1
InChIInChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3
InChIKeyHDSPSTLDRVPLIV-UHFFFAOYSA-N
XLogP5.54
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.35
LogP ≤ 55.54
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-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide?
The IUPAC name of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide (CID 10874983) is 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide?
The canonical SMILES for 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide is CC1CC(c2nccs2)N(C(=O)C(CC(C)C(Cl)Cl)N(C)C(=O)CC(C)C(Cl)Cl)C1.
What is the InChIKey of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide?
The InChIKey is HDSPSTLDRVPLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl4N3O2S/c1-11-7-14(19-25-5-6-30-19)27(10-11)20(29)15(8-12(2)17(21)22)26(4)16(28)9-13(3)18(23)24/h5-6,11-15,17-18H,7-10H2,1-4H3.
What are the key properties of 4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide?
4,4-dichloro-N-[5,5-dichloro-4-methyl-1-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 517.35 g/mol, XLogP of 5.54, 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-[4-methyl-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 10874983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).