N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide

C22H24N2O3S2 — CID 78900004

IUPACN-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)NCCCS(=O)(=O)Cc3ccccc3)cs2)c1
InChIInChI=1S/C22H24N2O3S2/c1-17-7-5-10-19(13-17)22-24-20(15-28-22)14-21(25)23-11-6-12-29(26,27)16-18-8-3-2-4-9-18/h2-5,7-10,13,15H,6,11-12,14,16H2,1H3,(H,23,25)
InChIKeyVVHHYGQRMDQJHZ-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.78
Rot. Bonds9

About N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide

N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 78900004) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID78900004
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC NameN-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCc1cccc(-c2nc(CC(=O)NCCCS(=O)(=O)Cc3ccccc3)cs2)c1
InChIInChI=1S/C22H24N2O3S2/c1-17-7-5-10-19(13-17)22-24-20(15-28-22)14-21(25)23-11-6-12-29(26,27)16-18-8-3-2-4-9-18/h2-5,7-10,13,15H,6,11-12,14,16H2,1H3,(H,23,25)
InChIKeyVVHHYGQRMDQJHZ-UHFFFAOYSA-N
XLogP3.78
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(ethylamino)ethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119509228
methyl 6-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoate
CID 31840507
N-(3-aminobutyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499385
N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55956493
N-[2-(benzenesulfonyl)ethyl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 60515359
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 36607705
N-(3-amino-2-methylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 119995232
N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 41276962
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9404366
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 38162050
N-cyclopropyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 17438306
N-hexyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 32646390

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide (CID 78900004) is N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide is Cc1cccc(-c2nc(CC(=O)NCCCS(=O)(=O)Cc3ccccc3)cs2)c1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is VVHHYGQRMDQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-17-7-5-10-19(13-17)22-24-20(15-28-22)14-21(25)23-11-6-12-29(26,27)16-18-8-3-2-4-9-18/h2-5,7-10,13,15H,6,11-12,14,16H2,1H3,(H,23,25).
What are the key properties of N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide?
N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 428.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 78900004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).