N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C12H23N3OS — CID 103285442

IUPACN-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC(C)CCC)s1
InChIInChI=1S/C12H23N3OS/c1-4-6-10(3)9-16-12-15-14-11(17-12)8-13-7-5-2/h10,13H,4-9H2,1-3H3
InChIKeyCTLZWUIVXXWZOF-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.85
Rot. Bonds9

About N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 103285442) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID103285442
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC NameN-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCC(C)CCC)s1
InChIInChI=1S/C12H23N3OS/c1-4-6-10(3)9-16-12-15-14-11(17-12)8-13-7-5-2/h10,13H,4-9H2,1-3H3
InChIKeyCTLZWUIVXXWZOF-UHFFFAOYSA-N
XLogP2.85
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(2-methylpentoxy)-1,3,4-thiadiazole
CID 103284550
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[[5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80623506
N-[(5-heptan-4-yl-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 82988154
N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 80623383
N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80624096
N-[(5-pentan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 102985820
N-[[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80623297
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-methyl-1-[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624765
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 103285442) is N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCC(C)CCC)s1.
What is the InChIKey of N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is CTLZWUIVXXWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-4-6-10(3)9-16-12-15-14-11(17-12)8-13-7-5-2/h10,13H,4-9H2,1-3H3.
What are the key properties of N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylpentoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 103285442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).