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

C19H28Cl3N3O2S — CID 10994307

IUPAC4,4-dichloro-N-[5-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
SMILESCC(CCl)CC(C(=O)N1CCCC1c1nccs1)N(C)C(=O)CC(C)C(Cl)Cl
InChIInChI=1S/C19H28Cl3N3O2S/c1-12(11-20)9-15(24(3)16(26)10-13(2)17(21)22)19(27)25-7-4-5-14(25)18-23-6-8-28-18/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3
InChIKeyTXDKKEWSLZFYHQ-UHFFFAOYSA-N
MW468.88 g/mol
LogP4.73
Rot. Bonds9

About 4,4-dichloro-N-[5-chloro-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-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide (PubChem CID 10994307) has the molecular formula C19H28Cl3N3O2S and a molecular weight of 468.88 g/mol. Its IUPAC name is 4,4-dichloro-N-[5-chloro-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-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
PubChem CID10994307
Molecular FormulaC19H28Cl3N3O2S
Molecular Weight468.88 g/mol
Exact Mass467.10
IUPAC Name4,4-dichloro-N-[5-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide
SMILESCC(CCl)CC(C(=O)N1CCCC1c1nccs1)N(C)C(=O)CC(C)C(Cl)Cl
InChIInChI=1S/C19H28Cl3N3O2S/c1-12(11-20)9-15(24(3)16(26)10-13(2)17(21)22)19(27)25-7-4-5-14(25)18-23-6-8-28-18/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3
InChIKeyTXDKKEWSLZFYHQ-UHFFFAOYSA-N
XLogP4.73
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 54.73
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-chloro-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-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide (CID 10994307) is 4,4-dichloro-N-[5-chloro-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-chloro-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-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide is CC(CCl)CC(C(=O)N1CCCC1c1nccs1)N(C)C(=O)CC(C)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-N-[5-chloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-N,3-dimethylbutanamide?
The InChIKey is TXDKKEWSLZFYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl3N3O2S/c1-12(11-20)9-15(24(3)16(26)10-13(2)17(21)22)19(27)25-7-4-5-14(25)18-23-6-8-28-18/h6,8,12-15,17H,4-5,7,9-11H2,1-3H3.
What are the key properties of 4,4-dichloro-N-[5-chloro-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-chloro-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 468.88 g/mol, XLogP of 4.73, 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-chloro-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 10994307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).