2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

C27H26N2O3S — CID 42866994

IUPAC2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)COc1cccc(-c2nc(C(=O)NCc3cccc(Oc4ccccc4)c3)cs2)c1
InChIInChI=1S/C27H26N2O3S/c1-19(2)17-31-23-12-7-9-21(15-23)27-29-25(18-33-27)26(30)28-16-20-8-6-13-24(14-20)32-22-10-4-3-5-11-22/h3-15,18-19H,16-17H2,1-2H3,(H,28,30)
InChIKeyUFQOLYBFDYDSBN-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.57
Rot. Bonds9

About 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide

2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 42866994) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID42866994
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)COc1cccc(-c2nc(C(=O)NCc3cccc(Oc4ccccc4)c3)cs2)c1
InChIInChI=1S/C27H26N2O3S/c1-19(2)17-31-23-12-7-9-21(15-23)27-29-25(18-33-27)26(30)28-16-20-8-6-13-24(14-20)32-22-10-4-3-5-11-22/h3-15,18-19H,16-17H2,1-2H3,(H,28,30)
InChIKeyUFQOLYBFDYDSBN-UHFFFAOYSA-N
XLogP6.57
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 86836671
2-[4-(2-methylpropoxy)phenyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865899
2-[3-[(2-fluorophenyl)methoxy]phenyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46066422
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
2-[4-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carbohydrazide
CID 82515992
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
2-[3-[(2-fluorophenyl)methoxy]phenyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066403
3-(2-methylpropoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108749130
N-[[2-(hydroxymethyl)phenyl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 110902537
2-[4-(2-methylpropoxy)phenyl]-N-prop-2-enyl-1,3-thiazole-4-carboxamide
CID 46066049
N-[(3-phenoxyphenyl)methyl]-5-pyridin-4-yl-1,2-oxazole-3-carboxamide
CID 112838913

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 42866994) is 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide is CC(C)COc1cccc(-c2nc(C(=O)NCc3cccc(Oc4ccccc4)c3)cs2)c1.
What is the InChIKey of 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is UFQOLYBFDYDSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-19(2)17-31-23-12-7-9-21(15-23)27-29-25(18-33-27)26(30)28-16-20-8-6-13-24(14-20)32-22-10-4-3-5-11-22/h3-15,18-19H,16-17H2,1-2H3,(H,28,30).
What are the key properties of 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 458.58 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropoxy)phenyl]-N-[(3-phenoxyphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42866994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).