N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide

C20H18N2O5S3 — CID 46381992

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)c2ncsc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H18N2O5S3/c1-13-2-5-15(6-3-13)30(24,25)19-20(29-11-22-19)28-10-18(23)21-9-14-4-7-16-17(8-14)27-12-26-16/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeyKIJTUIQXODEZOY-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.42
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide (PubChem CID 46381992) has the molecular formula C20H18N2O5S3 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide
PubChem CID46381992
Molecular FormulaC20H18N2O5S3
Molecular Weight462.57 g/mol
Exact Mass462.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)c2ncsc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H18N2O5S3/c1-13-2-5-15(6-3-13)30(24,25)19-20(29-11-22-19)28-10-18(23)21-9-14-4-7-16-17(8-14)27-12-26-16/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeyKIJTUIQXODEZOY-UHFFFAOYSA-N
XLogP3.42
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetamide
CID 16832730
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254841
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342720
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42742489
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetamide
CID 42739340
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126332941

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide (CID 46381992) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide is Cc1ccc(S(=O)(=O)c2ncsc2SCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide?
The InChIKey is KIJTUIQXODEZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S3/c1-13-2-5-15(6-3-13)30(24,25)19-20(29-11-22-19)28-10-18(23)21-9-14-4-7-16-17(8-14)27-12-26-16/h2-8,11H,9-10,12H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide has a molecular weight of 462.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 46381992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).