2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide

C22H24Cl2N4OS — CID 86574827

IUPAC2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCCNCc1cccc(Cl)c1)c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H24Cl2N4OS/c23-17-7-9-19(10-8-17)27-22-28-20(15-30-22)21(29)26-12-3-1-2-11-25-14-16-5-4-6-18(24)13-16/h4-10,13,15,25H,1-3,11-12,14H2,(H,26,29)(H,27,28)
InChIKeyHXGNWEOGEPTJFL-UHFFFAOYSA-N
MW463.43 g/mol
LogP5.88
Rot. Bonds11

About 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide

2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide (PubChem CID 86574827) has the molecular formula C22H24Cl2N4OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide
PubChem CID86574827
Molecular FormulaC22H24Cl2N4OS
Molecular Weight463.43 g/mol
Exact Mass462.10
IUPAC Name2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCCCCNCc1cccc(Cl)c1)c1csc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H24Cl2N4OS/c23-17-7-9-19(10-8-17)27-22-28-20(15-30-22)21(29)26-12-3-1-2-11-25-14-16-5-4-6-18(24)13-16/h4-10,13,15,25H,1-3,11-12,14H2,(H,26,29)(H,27,28)
InChIKeyHXGNWEOGEPTJFL-UHFFFAOYSA-N
XLogP5.88
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 122182342
N-[(3-chlorophenyl)methyl]-2-(3-ethylanilino)-1,3-thiazole-4-carboxamide
CID 50830718
2-[(3-chlorophenyl)carbamoylamino]-N-(3-phenylpropyl)-1,3-thiazole-4-carboxamide
CID 16948802
N-[(3-chlorophenyl)methyl]-2-(2,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 50830719
N-butyl-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3974707
N-[2-(3-chlorophenyl)ethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443636
2-(4-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3978833
2-[(3-chlorophenyl)carbamoylamino]-N-[(2,6-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 16948876
N-benzyl-2-(3,4-dimethylanilino)-1,3-thiazole-4-carboxamide
CID 5140917
N-(2-hydroxyethyl)-2-(4-methylanilino)-1,3-thiazole-4-carboxamide
CID 3978830
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
2-(3-methylanilino)-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 4030631

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide (CID 86574827) is 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide is O=C(NCCCCCNCc1cccc(Cl)c1)c1csc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HXGNWEOGEPTJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4OS/c23-17-7-9-19(10-8-17)27-22-28-20(15-30-22)21(29)26-12-3-1-2-11-25-14-16-5-4-6-18(24)13-16/h4-10,13,15,25H,1-3,11-12,14H2,(H,26,29)(H,27,28).
What are the key properties of 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide?
2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 463.43 g/mol, XLogP of 5.88, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-[5-[(3-chlorophenyl)methylamino]pentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86574827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).