2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

C17H19N4O2S2+ — CID 53294401

IUPAC2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3c[n+](C(C)C)no3)n2)cc1
InChIInChI=1S/C17H18N4O2S2/c1-11(2)21-8-16(23-20-21)19-15(22)10-25-17-18-14(9-24-17)13-6-4-12(3)5-7-13/h4-9,11H,10H2,1-3H3/p+1
InChIKeyOURFCVRVWHOWJQ-UHFFFAOYSA-O
MW375.50 g/mol
LogP3.71
Rot. Bonds6

About 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide

2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294401) has the molecular formula C17H19N4O2S2+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294401
Molecular FormulaC17H19N4O2S2+
Molecular Weight375.50 g/mol
Exact Mass375.09
IUPAC Name2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3c[n+](C(C)C)no3)n2)cc1
InChIInChI=1S/C17H18N4O2S2/c1-11(2)21-8-16(23-20-21)19-15(22)10-25-17-18-14(9-24-17)13-6-4-12(3)5-7-13/h4-9,11H,10H2,1-3H3/p+1
InChIKeyOURFCVRVWHOWJQ-UHFFFAOYSA-O
XLogP3.71
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]acetamide
CID 53295367
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 53295687
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
N-(4-tert-butylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3312350
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3529918
2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2591156
N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
2-(3-aminophenyl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53294651
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53277299
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 41151826
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7820378

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide (CID 53294401) is 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is Cc1ccc(-c2csc(SCC(=O)Nc3c[n+](C(C)C)no3)n2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is OURFCVRVWHOWJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O2S2/c1-11(2)21-8-16(23-20-21)19-15(22)10-25-17-18-14(9-24-17)13-6-4-12(3)5-7-13/h4-9,11H,10H2,1-3H3/p+1.
What are the key properties of 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide?
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 375.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).