methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate

C19H20Cl2N2O3S — CID 46221803

IUPACmethyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C19H20Cl2N2O3S/c1-26-18(25)16-10-22-19(27-16)23-17(24)13(8-11-4-2-3-5-11)12-6-7-14(20)15(21)9-12/h6-7,9-11,13H,2-5,8H2,1H3,(H,22,23,24)
InChIKeyGMIBWKKQKNUQRZ-UHFFFAOYSA-N
MW427.35 g/mol
LogP5.54
Rot. Bonds6

About methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate

methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 46221803) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID46221803
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Namemethyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C19H20Cl2N2O3S/c1-26-18(25)16-10-22-19(27-16)23-17(24)13(8-11-4-2-3-5-11)12-6-7-14(20)15(21)9-12/h6-7,9-11,13H,2-5,8H2,1H3,(H,22,23,24)
InChIKeyGMIBWKKQKNUQRZ-UHFFFAOYSA-N
XLogP5.54
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate (CID 46221803) is methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(NC(=O)C(CC2CCCC2)c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is GMIBWKKQKNUQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-26-18(25)16-10-22-19(27-16)23-17(24)13(8-11-4-2-3-5-11)12-6-7-14(20)15(21)9-12/h6-7,9-11,13H,2-5,8H2,1H3,(H,22,23,24).
What are the key properties of methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate?
methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 427.35 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyclopentyl-2-(3,4-dichlorophenyl)propanoyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46221803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).