3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide

C25H22N2O2S3 — CID 11496649

IUPAC3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(SCc3ccccc3)nsc2SCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S3/c1-29-21-14-12-20(13-15-21)26-23(28)22-24(30-16-18-8-4-2-5-9-18)27-32-25(22)31-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,26,28)
InChIKeyRGVJOCWSGHPKPH-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.99
Rot. Bonds9

About 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide

3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide (PubChem CID 11496649) has the molecular formula C25H22N2O2S3 and a molecular weight of 478.66 g/mol. Its IUPAC name is 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide
PubChem CID11496649
Molecular FormulaC25H22N2O2S3
Molecular Weight478.66 g/mol
Exact Mass478.08
IUPAC Name3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(SCc3ccccc3)nsc2SCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S3/c1-29-21-14-12-20(13-15-21)26-23(28)22-24(30-16-18-8-4-2-5-9-18)27-32-25(22)31-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,26,28)
InChIKeyRGVJOCWSGHPKPH-UHFFFAOYSA-N
XLogP6.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44762771
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CID 2852936
N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-methoxybenzamide
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2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
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1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
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N-(4-methoxyphenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzamide
CID 1269728
N-(4-methoxyphenyl)-4-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
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2-benzyl-N-[4-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55657916
2-amino-N-(4-methoxyphenyl)-4-methyl-5-phenylthiophene-3-carboxamide
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2-(benzylamino)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 109255470
2-(benzylamino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
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N-(4-methoxyphenyl)anthracene-9-carboxamide
CID 86045651

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide (CID 11496649) is 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide is COc1ccc(NC(=O)c2c(SCc3ccccc3)nsc2SCc2ccccc2)cc1.
What is the InChIKey of 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide?
The InChIKey is RGVJOCWSGHPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S3/c1-29-21-14-12-20(13-15-21)26-23(28)22-24(30-16-18-8-4-2-5-9-18)27-32-25(22)31-17-19-10-6-3-7-11-19/h2-15H,16-17H2,1H3,(H,26,28).
What are the key properties of 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide?
3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(benzylsulfanyl)-N-(4-methoxyphenyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 11496649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).