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

C12H18N4OS2 — CID 71968791

IUPACN-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCSc1nsc(NC(=O)N2CCC3CCCCC32)n1
InChIInChI=1S/C12H18N4OS2/c1-18-11-13-10(19-15-11)14-12(17)16-7-6-8-4-2-3-5-9(8)16/h8-9H,2-7H2,1H3,(H,13,14,15,17)
InChIKeyJUVPGMAJQXSSEQ-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.06
Rot. Bonds2

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

N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 71968791) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID71968791
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC NameN-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESCSc1nsc(NC(=O)N2CCC3CCCCC32)n1
InChIInChI=1S/C12H18N4OS2/c1-18-11-13-10(19-15-11)14-12(17)16-7-6-8-4-2-3-5-9(8)16/h8-9H,2-7H2,1H3,(H,13,14,15,17)
InChIKeyJUVPGMAJQXSSEQ-UHFFFAOYSA-N
XLogP3.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 71968791) is N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is CSc1nsc(NC(=O)N2CCC3CCCCC32)n1.
What is the InChIKey of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is JUVPGMAJQXSSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-18-11-13-10(19-15-11)14-12(17)16-7-6-8-4-2-3-5-9(8)16/h8-9H,2-7H2,1H3,(H,13,14,15,17).
What are the key properties of N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 298.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 71968791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).