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

C13H25N3OS — CID 80623503

IUPACN-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
SMILESCCCCCCCOc1nnc(CNC(C)C)s1
InChIInChI=1S/C13H25N3OS/c1-4-5-6-7-8-9-17-13-16-15-12(18-13)10-14-11(2)3/h11,14H,4-10H2,1-3H3
InChIKeyHOWPTOWTTLBCIC-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.39
Rot. Bonds10

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

N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine (PubChem CID 80623503) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
PubChem CID80623503
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC NameN-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine
SMILESCCCCCCCOc1nnc(CNC(C)C)s1
InChIInChI=1S/C13H25N3OS/c1-4-5-6-7-8-9-17-13-16-15-12(18-13)10-14-11(2)3/h11,14H,4-10H2,1-3H3
InChIKeyHOWPTOWTTLBCIC-UHFFFAOYSA-N
XLogP3.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.39
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

1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
CID 80623732
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[[5-[2-[di(propan-2-yl)amino]ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 115505764
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 80623515
N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623922
N-methyl-1-[5-(4-methylpentoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624765
N-[[5-(cyclohexylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80619946
1-[5-(2-butoxyethoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80624285
N-[(6-octoxypyridazin-3-yl)methyl]propan-2-amine
CID 62290047
N-[[5-(3,5-dimethylcyclohexyl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620861

Frequently Asked Questions

What is the IUPAC name of N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine (CID 80623503) is N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine is CCCCCCCOc1nnc(CNC(C)C)s1.
What is the InChIKey of N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine?
The InChIKey is HOWPTOWTTLBCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-5-6-7-8-9-17-13-16-15-12(18-13)10-14-11(2)3/h11,14H,4-10H2,1-3H3.
What are the key properties of N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine?
N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-heptoxy-1,3,4-thiadiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 80623503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).