N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide

C29H25N3O2S — CID 2451829

IUPACN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccccc3Oc3ccccc3)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C29H25N3O2S/c1-20-17-25(21(2)32(20)18-22-11-5-3-6-12-22)26-19-35-29(30-26)31-28(33)24-15-9-10-16-27(24)34-23-13-7-4-8-14-23/h3-17,19H,18H2,1-2H3,(H,30,31,33)
InChIKeyDDXNUFFPHHPTRN-UHFFFAOYSA-N
MW479.61 g/mol
LogP7.32
Rot. Bonds7

About N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide (PubChem CID 2451829) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
PubChem CID2451829
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC NameN-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
SMILESCc1cc(-c2csc(NC(=O)c3ccccc3Oc3ccccc3)n2)c(C)n1Cc1ccccc1
InChIInChI=1S/C29H25N3O2S/c1-20-17-25(21(2)32(20)18-22-11-5-3-6-12-22)26-19-35-29(30-26)31-28(33)24-15-9-10-16-27(24)34-23-13-7-4-8-14-23/h3-17,19H,18H2,1-2H3,(H,30,31,33)
InChIKeyDDXNUFFPHHPTRN-UHFFFAOYSA-N
XLogP7.32
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 2452631
2-phenoxy-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 9111057
2-phenoxy-N-[4-[2-[(2-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 4138513
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11918014
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2543945
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 4831332
2-methoxy-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4530772
N-[4-(2,5-dimethyl-1-propylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 2117243
2-ethoxy-N-[4-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 2559872
N-[4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 25475169
N-[4-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-2-methylsulfonylpropanamide
CID 112830582
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 1220261

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
The IUPAC name of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide (CID 2451829) is N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide.
What is the SMILES notation for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
The canonical SMILES for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide is Cc1cc(-c2csc(NC(=O)c3ccccc3Oc3ccccc3)n2)c(C)n1Cc1ccccc1.
What is the InChIKey of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
The InChIKey is DDXNUFFPHHPTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-20-17-25(21(2)32(20)18-22-11-5-3-6-12-22)26-19-35-29(30-26)31-28(33)24-15-9-10-16-27(24)34-23-13-7-4-8-14-23/h3-17,19H,18H2,1-2H3,(H,30,31,33).
What are the key properties of N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide?
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide has a molecular weight of 479.61 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 2451829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).