N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid

C16H20N6O6S — CID 155870390

IUPACN,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid
SMILESCN(C)C(=O)c1nc2c(s1)CCN(C(=O)c1ncn(C)n1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C14H18N6O2S.C2H2O4/c1-18(2)14(22)12-16-9-4-6-20(7-5-10(9)23-12)13(21)11-15-8-19(3)17-11;3-1(4)2(5)6/h8H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYWSVIYFTHNCQLT-UHFFFAOYSA-N
MW424.44 g/mol
LogP-0.63
Rot. Bonds2

About N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid

N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid (PubChem CID 155870390) has the molecular formula C16H20N6O6S and a molecular weight of 424.44 g/mol. Its IUPAC name is N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid.

Molecular Properties

Compound NameN,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid
PubChem CID155870390
Molecular FormulaC16H20N6O6S
Molecular Weight424.44 g/mol
Exact Mass424.12
IUPAC NameN,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid
SMILESCN(C)C(=O)c1nc2c(s1)CCN(C(=O)c1ncn(C)n1)CC2.O=C(O)C(=O)O
InChIInChI=1S/C14H18N6O2S.C2H2O4/c1-18(2)14(22)12-16-9-4-6-20(7-5-10(9)23-12)13(21)11-15-8-19(3)17-11;3-1(4)2(5)6/h8H,4-7H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyYWSVIYFTHNCQLT-UHFFFAOYSA-N
XLogP-0.63
TPSA158.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid?
The IUPAC name of N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid (CID 155870390) is N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid.
What is the SMILES notation for N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid?
The canonical SMILES for N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid is CN(C)C(=O)c1nc2c(s1)CCN(C(=O)c1ncn(C)n1)CC2.O=C(O)C(=O)O.
What is the InChIKey of N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid?
The InChIKey is YWSVIYFTHNCQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S.C2H2O4/c1-18(2)14(22)12-16-9-4-6-20(7-5-10(9)23-12)13(21)11-15-8-19(3)17-11;3-1(4)2(5)6/h8H,4-7H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid?
N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid has a molecular weight of 424.44 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-(1-methyl-1,2,4-triazole-3-carbonyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide;oxalic acid is sourced from PubChem (CID 155870390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).