1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C15H19N5O3S3 — CID 17015951

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCSc1nnc(NC(=O)c2nn(C3CCS(=O)(=O)C3)c3c2CCCC3)s1
InChIInChI=1S/C15H19N5O3S3/c1-24-15-18-17-14(25-15)16-13(21)12-10-4-2-3-5-11(10)20(19-12)9-6-7-26(22,23)8-9/h9H,2-8H2,1H3,(H,16,17,21)
InChIKeyFNAOKSQSIHGFHA-UHFFFAOYSA-N
MW413.55 g/mol
LogP1.95
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 17015951) has the molecular formula C15H19N5O3S3 and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID17015951
Molecular FormulaC15H19N5O3S3
Molecular Weight413.55 g/mol
Exact Mass413.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCSc1nnc(NC(=O)c2nn(C3CCS(=O)(=O)C3)c3c2CCCC3)s1
InChIInChI=1S/C15H19N5O3S3/c1-24-15-18-17-14(25-15)16-13(21)12-10-4-2-3-5-11(10)20(19-12)9-6-7-26(22,23)8-9/h9H,2-8H2,1H3,(H,16,17,21)
InChIKeyFNAOKSQSIHGFHA-UHFFFAOYSA-N
XLogP1.95
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 17015951) is 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CSc1nnc(NC(=O)c2nn(C3CCS(=O)(=O)C3)c3c2CCCC3)s1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is FNAOKSQSIHGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S3/c1-24-15-18-17-14(25-15)16-13(21)12-10-4-2-3-5-11(10)20(19-12)9-6-7-26(22,23)8-9/h9H,2-8H2,1H3,(H,16,17,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 17015951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).