N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide

C25H22N2O2S2 — CID 86961400

IUPACN-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(-c2ccc(C(=O)Nc3cccc(CS(=O)Cc4ccccc4)c3)cc2)n1
InChIInChI=1S/C25H22N2O2S2/c1-18-15-30-25(26-18)22-12-10-21(11-13-22)24(28)27-23-9-5-8-20(14-23)17-31(29)16-19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,28)
InChIKeyLZHZTFFSJKQTKX-UHFFFAOYSA-N
MW446.60 g/mol
LogP5.82
Rot. Bonds7

About N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide

N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 86961400) has the molecular formula C25H22N2O2S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID86961400
Molecular FormulaC25H22N2O2S2
Molecular Weight446.60 g/mol
Exact Mass446.11
IUPAC NameN-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1csc(-c2ccc(C(=O)Nc3cccc(CS(=O)Cc4ccccc4)c3)cc2)n1
InChIInChI=1S/C25H22N2O2S2/c1-18-15-30-25(26-18)22-12-10-21(11-13-22)24(28)27-23-9-5-8-20(14-23)17-31(29)16-19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,28)
InChIKeyLZHZTFFSJKQTKX-UHFFFAOYSA-N
XLogP5.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(benzylsulfinylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 122146145
N-[3-(2-phenylethyl)phenyl]-4-[4-[[3-(2-phenylethyl)phenyl]carbamoyl]phenyl]benzamide
CID 155202146
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950
1-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 164608985
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[3-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108748751
N-(3,4-dimethoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110356068
2-(4-methoxyphenyl)-N-[3-(pyridine-4-carbonylamino)phenyl]-1,3-thiazole-4-carboxamide
CID 39186590
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4680949
N-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzamide
CID 31263128
N-[3-[[(R)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628833

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide (CID 86961400) is N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide is Cc1csc(-c2ccc(C(=O)Nc3cccc(CS(=O)Cc4ccccc4)c3)cc2)n1.
What is the InChIKey of N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is LZHZTFFSJKQTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S2/c1-18-15-30-25(26-18)22-12-10-21(11-13-22)24(28)27-23-9-5-8-20(14-23)17-31(29)16-19-6-3-2-4-7-19/h2-15H,16-17H2,1H3,(H,27,28).
What are the key properties of N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide?
N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 446.60 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylsulfinylmethyl)phenyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 86961400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).