5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide

C17H23Cl6N3O2S — CID 73196124

IUPAC5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide
SMILESCC(c1nccs1)N(C)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)
InChIKeyMBVQTLXBQHZLRO-UHFFFAOYSA-N
MW546.18 g/mol
LogP5.94
Rot. Bonds8

About 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide

5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide (PubChem CID 73196124) has the molecular formula C17H23Cl6N3O2S and a molecular weight of 546.18 g/mol. Its IUPAC name is 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide.

Molecular Properties

Compound Name5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide
PubChem CID73196124
Molecular FormulaC17H23Cl6N3O2S
Molecular Weight546.18 g/mol
Exact Mass542.96
IUPAC Name5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide
SMILESCC(c1nccs1)N(C)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl
InChIInChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)
InChIKeyMBVQTLXBQHZLRO-UHFFFAOYSA-N
XLogP5.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.18
LogP ≤ 55.94
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 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide?
The IUPAC name of 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide (CID 73196124) is 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide.
What is the SMILES notation for 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide?
The canonical SMILES for 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide is CC(c1nccs1)N(C)C(=O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl.
What is the InChIKey of 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide?
The InChIKey is MBVQTLXBQHZLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27).
What are the key properties of 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide?
5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide has a molecular weight of 546.18 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trichloro-N,4-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-[(4,4,4-trichloro-3-methylbutanoyl)amino]pentanamide is sourced from PubChem (CID 73196124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).