2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide

C25H22N2O4S — CID 155557093

IUPAC2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(O)c2nc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cs2)c1
InChIInChI=1S/C25H22N2O4S/c1-30-21-9-5-8-18(14-21)23(28)25-27-22(16-32-25)24(29)26-19-10-12-20(13-11-19)31-15-17-6-3-2-4-7-17/h2-14,16,23,28H,15H2,1H3,(H,26,29)
InChIKeyYDDPGGGZRIXRMK-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.06
Rot. Bonds8

About 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide

2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155557093) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID155557093
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Name2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(O)c2nc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cs2)c1
InChIInChI=1S/C25H22N2O4S/c1-30-21-9-5-8-18(14-21)23(28)25-27-22(16-32-25)24(29)26-19-10-12-20(13-11-19)31-15-17-6-3-2-4-7-17/h2-14,16,23,28H,15H2,1H3,(H,26,29)
InChIKeyYDDPGGGZRIXRMK-UHFFFAOYSA-N
XLogP5.06
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide (CID 155557093) is 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide is COc1cccc(C(O)c2nc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cs2)c1.
What is the InChIKey of 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YDDPGGGZRIXRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-30-21-9-5-8-18(14-21)23(28)25-27-22(16-32-25)24(29)26-19-10-12-20(13-11-19)31-15-17-6-3-2-4-7-17/h2-14,16,23,28H,15H2,1H3,(H,26,29).
What are the key properties of 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(3-methoxyphenyl)methyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155557093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).