N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid

C21H28N6O7S — CID 155870482

IUPACN-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid
SMILESCOCCNC(=O)c1nnc2n1CCC1(CC2)CCN(C(=O)c2csc(C)n2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N6O3S.C2H2O4/c1-13-21-14(11-29-13)18(27)24-8-5-19(12-24)4-3-15-22-23-16(25(15)9-6-19)17(26)20-7-10-28-2;3-1(4)2(5)6/h11H,3-10,12H2,1-2H3,(H,20,26);(H,3,4)(H,5,6)
InChIKeyCOBZXWWQHHKABU-UHFFFAOYSA-N
MW508.56 g/mol
LogP0.44
Rot. Bonds5

About N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid

N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid (PubChem CID 155870482) has the molecular formula C21H28N6O7S and a molecular weight of 508.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid
PubChem CID155870482
Molecular FormulaC21H28N6O7S
Molecular Weight508.56 g/mol
Exact Mass508.17
IUPAC NameN-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid
SMILESCOCCNC(=O)c1nnc2n1CCC1(CC2)CCN(C(=O)c2csc(C)n2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N6O3S.C2H2O4/c1-13-21-14(11-29-13)18(27)24-8-5-19(12-24)4-3-15-22-23-16(25(15)9-6-19)17(26)20-7-10-28-2;3-1(4)2(5)6/h11H,3-10,12H2,1-2H3,(H,20,26);(H,3,4)(H,5,6)
InChIKeyCOBZXWWQHHKABU-UHFFFAOYSA-N
XLogP0.44
TPSA176.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-1'-(3-propan-2-yloxybenzoyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 131696627
N-[6-(2-methyl-1,3-thiazole-4-carbonyl)-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
CID 98896232
1-methyl-N-[6-(2-methyl-1,3-thiazole-4-carbonyl)-6-azaspiro[3.4]octan-2-yl]pyrazole-4-carboxamide
CID 131686198
N-cyclopentyl-1'-(3,5-dimethyl-1,2-oxazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide
CID 131680884
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80707453
[(4S,5S)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131683793
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
(2-methyl-1,3-thiazol-4-yl)-[2-(pyrimidin-2-ylamino)-7-azaspiro[3.5]nonan-7-yl]methanone
CID 98895991
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
1-(azepane-1-carbonyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carboxamide
CID 109075111
[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 97216105
(6R)-2-[(5-methylpyrazin-2-yl)methyl]-8-(2-methyl-1,3-thiazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97276892

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid?
The IUPAC name of N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid (CID 155870482) is N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid.
What is the SMILES notation for N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid?
The canonical SMILES for N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid is COCCNC(=O)c1nnc2n1CCC1(CC2)CCN(C(=O)c2csc(C)n2)C1.O=C(O)C(=O)O.
What is the InChIKey of N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid?
The InChIKey is COBZXWWQHHKABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S.C2H2O4/c1-13-21-14(11-29-13)18(27)24-8-5-19(12-24)4-3-15-22-23-16(25(15)9-6-19)17(26)20-7-10-28-2;3-1(4)2(5)6/h11H,3-10,12H2,1-2H3,(H,20,26);(H,3,4)(H,5,6).
What are the key properties of N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid?
N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid has a molecular weight of 508.56 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine-7,3'-pyrrolidine]-3-carboxamide;oxalic acid is sourced from PubChem (CID 155870482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).