2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide

C23H21Cl3N4O4S — CID 69288105

IUPAC2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide
SMILESNC(=O)N1CCCCC1.O=C(O)c1cnc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H9Cl3N2O3S.C6H12N2O/c18-9-1-4-11(5-2-9)22(17-21-8-14(26-17)16(24)25)15(23)12-6-3-10(19)7-13(12)20;7-6(9)8-4-2-1-3-5-8/h1-8H,(H,24,25);1-5H2,(H2,7,9)
InChIKeyXYAJGUKDUVUMMH-UHFFFAOYSA-N
MW555.87 g/mol
LogP6.33
Rot. Bonds4

About 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide

2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide (PubChem CID 69288105) has the molecular formula C23H21Cl3N4O4S and a molecular weight of 555.87 g/mol. Its IUPAC name is 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide
PubChem CID69288105
Molecular FormulaC23H21Cl3N4O4S
Molecular Weight555.87 g/mol
Exact Mass554.03
IUPAC Name2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide
SMILESNC(=O)N1CCCCC1.O=C(O)c1cnc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H9Cl3N2O3S.C6H12N2O/c18-9-1-4-11(5-2-9)22(17-21-8-14(26-17)16(24)25)15(23)12-6-3-10(19)7-13(12)20;7-6(9)8-4-2-1-3-5-8/h1-8H,(H,24,25);1-5H2,(H2,7,9)
InChIKeyXYAJGUKDUVUMMH-UHFFFAOYSA-N
XLogP6.33
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.87
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide?
The IUPAC name of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide (CID 69288105) is 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide.
What is the SMILES notation for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide?
The canonical SMILES for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide is NC(=O)N1CCCCC1.O=C(O)c1cnc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide?
The InChIKey is XYAJGUKDUVUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl3N2O3S.C6H12N2O/c18-9-1-4-11(5-2-9)22(17-21-8-14(26-17)16(24)25)15(23)12-6-3-10(19)7-13(12)20;7-6(9)8-4-2-1-3-5-8/h1-8H,(H,24,25);1-5H2,(H2,7,9).
What are the key properties of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide?
2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide has a molecular weight of 555.87 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-1,3-thiazole-5-carboxylic acid;piperidine-1-carboxamide is sourced from PubChem (CID 69288105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).