2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide

C24H28FN3O3S — CID 3627773

IUPAC2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C24H28FN3O3S/c1-30-13-3-12-26-24(29)22-17-32-23(27-22)16-28(14-18-4-8-20(25)9-5-18)15-19-6-10-21(31-2)11-7-19/h4-11,17H,3,12-16H2,1-2H3,(H,26,29)
InChIKeyPCPGSCWTYNICSW-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.26
Rot. Bonds12

About 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide

2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 3627773) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID3627773
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OC)cc2)n1
InChIInChI=1S/C24H28FN3O3S/c1-30-13-3-12-26-24(29)22-17-32-23(27-22)16-28(14-18-4-8-20(25)9-5-18)15-19-6-10-21(31-2)11-7-19/h4-11,17H,3,12-16H2,1-2H3,(H,26,29)
InChIKeyPCPGSCWTYNICSW-UHFFFAOYSA-N
XLogP4.26
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.26
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

N-[2-(dimethylamino)ethyl]-2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 4155049
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1032370
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42779229
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
N-butyl-2-[[(4-fluorophenyl)methyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42665364
2-[[(4-tert-butylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3681319
N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 5079466
2-[[(2,4-dimethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(3-methylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 4568906
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326
2-[(4-fluorophenoxy)methyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 24712829

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide (CID 3627773) is 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is COCCCNC(=O)c1csc(CN(Cc2ccc(F)cc2)Cc2ccc(OC)cc2)n1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PCPGSCWTYNICSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-30-13-3-12-26-24(29)22-17-32-23(27-22)16-28(14-18-4-8-20(25)9-5-18)15-19-6-10-21(31-2)11-7-19/h4-11,17H,3,12-16H2,1-2H3,(H,26,29).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3627773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).