4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide

C25H26ClN5O3S — CID 46832305

IUPAC4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(-n2cnc3ccc(OCCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN5O3S/c26-18-5-3-4-17(14-18)22-23(24(27)32)35-25(29-22)31-16-28-20-7-6-19(15-21(20)31)34-11-2-1-8-30-9-12-33-13-10-30/h3-7,14-16H,1-2,8-13H2,(H2,27,32)
InChIKeyRNGHEGTWBPVIAP-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.39
Rot. Bonds9

About 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide

4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 46832305) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID46832305
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
SMILESNC(=O)c1sc(-n2cnc3ccc(OCCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1
InChIInChI=1S/C25H26ClN5O3S/c26-18-5-3-4-17(14-18)22-23(24(27)32)35-25(29-22)31-16-28-20-7-6-19(15-21(20)31)34-11-2-1-8-30-9-12-33-13-10-30/h3-7,14-16H,1-2,8-13H2,(H2,27,32)
InChIKeyRNGHEGTWBPVIAP-UHFFFAOYSA-N
XLogP4.39
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-2-[6-[[methyl(3-morpholin-4-ylpropyl)amino]methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
CID 46831769
4-(3-chlorophenyl)-2-[6-[[2-(dimethylamino)ethyl-methylamino]methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxamide
CID 46834901
4-(3-chlorophenyl)-2-(5,6-dimethoxybenzimidazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 23654019
2-(6-chlorobenzimidazol-1-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 23653735
4-(3-chlorophenyl)-2-[5-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67445163
2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-ethylacetamide
CID 53319604
2-amino-4-(3-chlorophenyl)-1,3-thiazole-5-carboxamide
CID 16658823
1-[2-(3-chlorophenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111071441
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
(3,4-diaminophenyl)-[3-(4-morpholin-4-ylbutoxy)phenyl]methanone
CID 21451803
5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide
CID 67289089
(5Z)-5-[[3-[3-(2-morpholin-4-ylethoxy)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89494105

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide (CID 46832305) is 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide is NC(=O)c1sc(-n2cnc3ccc(OCCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is RNGHEGTWBPVIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c26-18-5-3-4-17(14-18)22-23(24(27)32)35-25(29-22)31-16-28-20-7-6-19(15-21(20)31)34-11-2-1-8-30-9-12-33-13-10-30/h3-7,14-16H,1-2,8-13H2,(H2,27,32).
What are the key properties of 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide?
4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-[6-(4-morpholin-4-ylbutoxy)benzimidazol-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46832305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).