3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine

C14H21N5S — CID 104672993

IUPAC3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCc1cc(-c2nnc(CCCNC(C)C)s2)c(C)nn1
InChIInChI=1S/C14H21N5S/c1-9(2)15-7-5-6-13-18-19-14(20-13)12-8-10(3)16-17-11(12)4/h8-9,15H,5-7H2,1-4H3
InChIKeyKKHUERNLENGRTA-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.54
Rot. Bonds6

About 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine

3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (PubChem CID 104672993) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
PubChem CID104672993
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
SMILESCc1cc(-c2nnc(CCCNC(C)C)s2)c(C)nn1
InChIInChI=1S/C14H21N5S/c1-9(2)15-7-5-6-13-18-19-14(20-13)12-8-10(3)16-17-11(12)4/h8-9,15H,5-7H2,1-4H3
InChIKeyKKHUERNLENGRTA-UHFFFAOYSA-N
XLogP2.54
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[5-[3-(propan-2-ylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 82830189
3-[5-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 107101157
N-[[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 104673007
1-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104672976
N-[2-[5-(2,4-dibromophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 107942038
2-(1-chloroethyl)-5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazole
CID 104672958
N-[2-[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 79996871
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
N-[2-(5-quinoxalin-5-yl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 104615846
N-[2-(5-hexyl-1,3,4-thiadiazol-2-yl)ethyl]propan-2-amine
CID 114754233
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
N-[3-[5-(4-methylthiophen-3-yl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 79819466

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine (CID 104672993) is 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is Cc1cc(-c2nnc(CCCNC(C)C)s2)c(C)nn1.
What is the InChIKey of 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
The InChIKey is KKHUERNLENGRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-9(2)15-7-5-6-13-18-19-14(20-13)12-8-10(3)16-17-11(12)4/h8-9,15H,5-7H2,1-4H3.
What are the key properties of 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine?
3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine has a molecular weight of 291.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-thiadiazol-2-yl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 104672993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).