2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide

C23H24Cl2N4O2S — CID 83280073

IUPAC2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)NC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C23H24Cl2N4O2S/c1-14(2)12-26-21(30)19(10-15-6-4-3-5-7-15)28-22(31)20-13-32-23(29-20)27-16-8-9-17(24)18(25)11-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeySOVHMIQUJMKXEB-UHFFFAOYSA-N
MW491.44 g/mol
LogP5.31
Rot. Bonds9

About 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide

2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 83280073) has the molecular formula C23H24Cl2N4O2S and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID83280073
Molecular FormulaC23H24Cl2N4O2S
Molecular Weight491.44 g/mol
Exact Mass490.10
IUPAC Name2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)NC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C23H24Cl2N4O2S/c1-14(2)12-26-21(30)19(10-15-6-4-3-5-7-15)28-22(31)20-13-32-23(29-20)27-16-8-9-17(24)18(25)11-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeySOVHMIQUJMKXEB-UHFFFAOYSA-N
XLogP5.31
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide (CID 83280073) is 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide is CC(C)CNC(=O)C(Cc1ccccc1)NC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is SOVHMIQUJMKXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2S/c1-14(2)12-26-21(30)19(10-15-6-4-3-5-7-15)28-22(31)20-13-32-23(29-20)27-16-8-9-17(24)18(25)11-16/h3-9,11,13-14,19H,10,12H2,1-2H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide?
2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.44 g/mol, XLogP of 5.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 83280073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).