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

C18H25Cl4N3O2S — CID 10972995

IUPAC4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide
SMILESCC(CC(=O)NC(CC(C)C(Cl)Cl)C(=O)N1CCCC1c1nccs1)C(Cl)Cl
InChIInChI=1S/C18H25Cl4N3O2S/c1-10(15(19)20)8-12(24-14(26)9-11(2)16(21)22)18(27)25-6-3-4-13(25)17-23-5-7-28-17/h5,7,10-13,15-16H,3-4,6,8-9H2,1-2H3,(H,24,26)
InChIKeyXBWIEMGIJNHGIK-UHFFFAOYSA-N
MW489.30 g/mol
LogP4.95
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]-3-methylbutanamide

4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide (PubChem CID 10972995) has the molecular formula C18H25Cl4N3O2S and a molecular weight of 489.30 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]-3-methylbutanamide.

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]-3-methylbutanamide
PubChem CID10972995
Molecular FormulaC18H25Cl4N3O2S
Molecular Weight489.30 g/mol
Exact Mass487.04
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]-3-methylbutanamide
SMILESCC(CC(=O)NC(CC(C)C(Cl)Cl)C(=O)N1CCCC1c1nccs1)C(Cl)Cl
InChIInChI=1S/C18H25Cl4N3O2S/c1-10(15(19)20)8-12(24-14(26)9-11(2)16(21)22)18(27)25-6-3-4-13(25)17-23-5-7-28-17/h5,7,10-13,15-16H,3-4,6,8-9H2,1-2H3,(H,24,26)
InChIKeyXBWIEMGIJNHGIK-UHFFFAOYSA-N
XLogP4.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
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]-3-methylbutanamide?
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]-3-methylbutanamide (CID 10972995) 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]-3-methylbutanamide.
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]-3-methylbutanamide?
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]-3-methylbutanamide is CC(CC(=O)NC(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]-3-methylbutanamide?
The InChIKey is XBWIEMGIJNHGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl4N3O2S/c1-10(15(19)20)8-12(24-14(26)9-11(2)16(21)22)18(27)25-6-3-4-13(25)17-23-5-7-28-17/h5,7,10-13,15-16H,3-4,6,8-9H2,1-2H3,(H,24,26).
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]-3-methylbutanamide?
4,4-dichloro-N-[5,5-dichloro-4-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]-3-methylbutanamide has a molecular weight of 489.30 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 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]-3-methylbutanamide is sourced from PubChem (CID 10972995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).