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

C13H25N3OS — CID 107941994

IUPAC2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
SMILESCCCOCc1nnc(CCCNCC(C)C)s1
InChIInChI=1S/C13H25N3OS/c1-4-8-17-10-13-16-15-12(18-13)6-5-7-14-9-11(2)3/h11,14H,4-10H2,1-3H3
InChIKeyPKFHFGWGOPCSQH-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.64
Rot. Bonds10

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

2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine (PubChem CID 107941994) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
PubChem CID107941994
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
SMILESCCCOCc1nnc(CCCNCC(C)C)s1
InChIInChI=1S/C13H25N3OS/c1-4-8-17-10-13-16-15-12(18-13)6-5-7-14-9-11(2)3/h11,14H,4-10H2,1-3H3
InChIKeyPKFHFGWGOPCSQH-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)propan-1-amine
CID 65704571
N-(2-methoxyethyl)-3-[5-(3,3,3-trifluoropropyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 65714850
N-(2-methoxyethyl)-2-[5-(3,3,3-trifluoropropyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 65716070
N-(2-methoxyethyl)-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 65726144
3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 103213304
N-ethyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103213305
N-propyl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103213306
3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 103213308
N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103213309
N-propan-2-yl-3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103213310
2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 103213318
2-methyl-N-[3-[5-(2,2,2-trifluoroethoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
CID 103213322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine (CID 107941994) is 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine is CCCOCc1nnc(CCCNCC(C)C)s1.
What is the InChIKey of 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
The InChIKey is PKFHFGWGOPCSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-8-17-10-13-16-15-12(18-13)6-5-7-14-9-11(2)3/h11,14H,4-10H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine?
2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine has a molecular weight of 271.43 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine is sourced from PubChem (CID 107941994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).