N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine

C13H15N5OS — CID 80624438

IUPACN-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-n2ncc3ccccc32)s1
InChIInChI=1S/C13H15N5OS/c1-19-7-6-14-9-12-16-17-13(20-12)18-11-5-3-2-4-10(11)8-15-18/h2-5,8,14H,6-7,9H2,1H3
InChIKeyVWRPBJZUNJWVQF-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.61
Rot. Bonds6

About N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine

N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine (PubChem CID 80624438) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine
PubChem CID80624438
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1nnc(-n2ncc3ccccc32)s1
InChIInChI=1S/C13H15N5OS/c1-19-7-6-14-9-12-16-17-13(20-12)18-11-5-3-2-4-10(11)8-15-18/h2-5,8,14H,6-7,9H2,1H3
InChIKeyVWRPBJZUNJWVQF-UHFFFAOYSA-N
XLogP1.61
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine (CID 80624438) is N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine is COCCNCc1nnc(-n2ncc3ccccc32)s1.
What is the InChIKey of N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine?
The InChIKey is VWRPBJZUNJWVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-19-7-6-14-9-12-16-17-13(20-12)18-11-5-3-2-4-10(11)8-15-18/h2-5,8,14H,6-7,9H2,1H3.
What are the key properties of N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine?
N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine has a molecular weight of 289.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-indazol-1-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 80624438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).