2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide

C12H17N6O3S+ — CID 53294925

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1c[n+](N2CCOCC2)no1
InChIInChI=1S/C12H16N6O3S/c1-16-3-2-13-12(16)22-9-10(19)14-11-8-18(15-21-11)17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3/p+1
InChIKeyCYVVMACCTCVTDQ-UHFFFAOYSA-O
MW325.37 g/mol
LogP-0.61
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294925) has the molecular formula C12H17N6O3S+ and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294925
Molecular FormulaC12H17N6O3S+
Molecular Weight325.37 g/mol
Exact Mass325.11
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1c[n+](N2CCOCC2)no1
InChIInChI=1S/C12H16N6O3S/c1-16-3-2-13-12(16)22-9-10(19)14-11-8-18(15-21-11)17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3/p+1
InChIKeyCYVVMACCTCVTDQ-UHFFFAOYSA-O
XLogP-0.61
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide (CID 53294925) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide is Cn1ccnc1SCC(=O)Nc1c[n+](N2CCOCC2)no1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is CYVVMACCTCVTDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N6O3S/c1-16-3-2-13-12(16)22-9-10(19)14-11-8-18(15-21-11)17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3/p+1.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 325.37 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).