2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C24H22Cl2FN5OS — CID 72546097

IUPAC2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C24H22Cl2FN5OS/c25-19-4-7-21(26)18(12-19)15-32(14-17-2-5-20(27)6-3-17)24-30-13-22(34-24)23(33)29-8-1-10-31-11-9-28-16-31/h2-7,9,11-13,16H,1,8,10,14-15H2,(H,29,33)
InChIKeyHDPFSQGDVLERTG-UHFFFAOYSA-N
MW518.45 g/mol
LogP5.81
Rot. Bonds10

About 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 72546097) has the molecular formula C24H22Cl2FN5OS and a molecular weight of 518.45 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID72546097
Molecular FormulaC24H22Cl2FN5OS
Molecular Weight518.45 g/mol
Exact Mass517.09
IUPAC Name2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)Cc2cc(Cl)ccc2Cl)s1
InChIInChI=1S/C24H22Cl2FN5OS/c25-19-4-7-21(26)18(12-19)15-32(14-17-2-5-20(27)6-3-17)24-30-13-22(34-24)23(33)29-8-1-10-31-11-9-28-16-31/h2-7,9,11-13,16H,1,8,10,14-15H2,(H,29,33)
InChIKeyHDPFSQGDVLERTG-UHFFFAOYSA-N
XLogP5.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545366
2-[[2-(3,6-dihydro-2H-pyridin-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546332
2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 86763841
N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide
CID 72544455
2-(3,4-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 47099773
N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-N-(3-methylbutyl)-1,2-oxazole-5-carboxamide
CID 72547076
2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 86764061
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
3-chloro-N-(3-imidazol-1-ylpropyl)pyridine-4-carboxamide
CID 66463625
2-[2-(1,3-benzodioxol-5-yl)ethyl-(3-methoxypropanoyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 90013452
2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 90013024
N-(3-imidazol-1-ylpropyl)-2-[2-methoxyethyl-(2-pyridin-2-ylacetyl)amino]-1,3-thiazole-5-carboxamide
CID 90012972

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 72546097) is 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1cnc(N(Cc2ccc(F)cc2)Cc2cc(Cl)ccc2Cl)s1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HDPFSQGDVLERTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN5OS/c25-19-4-7-21(26)18(12-19)15-32(14-17-2-5-20(27)6-3-17)24-30-13-22(34-24)23(33)29-8-1-10-31-11-9-28-16-31/h2-7,9,11-13,16H,1,8,10,14-15H2,(H,29,33).
What are the key properties of 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 518.45 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 72546097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).