(4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C13H20N4OS — CID 46985045

IUPAC(4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1nsc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C13H20N4OS/c1-9-14-12(19-16-9)15-13(18)17-7-6-10-4-2-3-5-11(10)8-17/h10-11H,2-8H2,1H3,(H,14,15,16,18)/t10-,11-/m0/s1
InChIKeyRXCVRJHRNSIEPF-QWRGUYRKSA-N
MW280.40 g/mol
LogP2.89
Rot. Bonds1

About (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 46985045) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID46985045
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name(4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESCc1nsc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)n1
InChIInChI=1S/C13H20N4OS/c1-9-14-12(19-16-9)15-13(18)17-7-6-10-4-2-3-5-11(10)8-17/h10-11H,2-8H2,1H3,(H,14,15,16,18)/t10-,11-/m0/s1
InChIKeyRXCVRJHRNSIEPF-QWRGUYRKSA-N
XLogP2.89
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[1-(piperidin-1-ylmethyl)cyclohexyl]urea
CID 46982195
4-(aminomethyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46984917
N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-azaspiro[2.5]octane-4-carboxamide
CID 46985954
(4aS*,8aS*)-4a-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)octahydroisoquinoline-2(1H)-carboxamide
CID 46982614
3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
CID 46983591
N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-[(1-piperidin-1-ylcyclohexyl)methyl]urea
CID 46984021
3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 46985285
(3R)-3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
CID 52378743
(3S)-3-cyclohexyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
CID 52378744
4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 104700590
3-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 116658032
N-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-3-azaspiro[5.5]undecane-3-carboxamide
CID 132397470

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 46985045) is (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is Cc1nsc(NC(=O)N2CC[C@@H]3CCCC[C@H]3C2)n1.
What is the InChIKey of (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RXCVRJHRNSIEPF-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-14-12(19-16-9)15-13(18)17-7-6-10-4-2-3-5-11(10)8-17/h10-11H,2-8H2,1H3,(H,14,15,16,18)/t10-,11-/m0/s1.
What are the key properties of (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 46985045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).