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

C26H25FN4O2S — CID 42779229

IUPAC2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCc3ccncc3)cs2)cc1
InChIInChI=1S/C26H25FN4O2S/c1-33-23-8-4-21(5-9-23)16-31(15-20-2-6-22(27)7-3-20)17-25-30-24(18-34-25)26(32)29-14-19-10-12-28-13-11-19/h2-13,18H,14-17H2,1H3,(H,29,32)
InChIKeyDNZHQWRNRWMVNU-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.82
Rot. Bonds10

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

2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 42779229) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID42779229
Molecular FormulaC26H25FN4O2S
Molecular Weight476.58 g/mol
Exact Mass476.17
IUPAC Name2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCc3ccncc3)cs2)cc1
InChIInChI=1S/C26H25FN4O2S/c1-33-23-8-4-21(5-9-23)16-31(15-20-2-6-22(27)7-3-20)17-25-30-24(18-34-25)26(32)29-14-19-10-12-28-13-11-19/h2-13,18H,14-17H2,1H3,(H,29,32)
InChIKeyDNZHQWRNRWMVNU-UHFFFAOYSA-N
XLogP4.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032482
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(3-methoxypropyl)-1,3-thiazole-4-carboxamide
CID 3627773
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
1-[2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-thiazol-4-yl]ethanone
CID 118067615
N-benzyl-2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 3440704
2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1032218
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 1032061
2-[[2-(3,4-dimethoxyphenyl)ethyl-[(4-phenylmethoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5061135
2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 1032477
N-[(4-fluorophenyl)methyl]-2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 42765751
2-[[(4-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1032326

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 42779229) is 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2ccc(F)cc2)Cc2nc(C(=O)NCc3ccncc3)cs2)cc1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is DNZHQWRNRWMVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-33-23-8-4-21(5-9-23)16-31(15-20-2-6-22(27)7-3-20)17-25-30-24(18-34-25)26(32)29-14-19-10-12-28-13-11-19/h2-13,18H,14-17H2,1H3,(H,29,32).
What are the key properties of 2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 4.82, 10 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-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42779229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).