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

C12H18N4S2 — CID 114031492

IUPAC3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cnc(C)s2)s1
InChIInChI=1S/C12H18N4S2/c1-3-6-13-7-4-5-11-15-16-12(18-11)10-8-14-9(2)17-10/h8,13H,3-7H2,1-2H3
InChIKeyJNCJXAYKWSDGEF-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.90
Rot. Bonds7

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

3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (PubChem CID 114031492) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
PubChem CID114031492
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1nnc(-c2cnc(C)s2)s1
InChIInChI=1S/C12H18N4S2/c1-3-6-13-7-4-5-11-15-16-12(18-11)10-8-14-9(2)17-10/h8,13H,3-7H2,1-2H3
InChIKeyJNCJXAYKWSDGEF-UHFFFAOYSA-N
XLogP2.90
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.90
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

N-propyl-3-(5-thieno[3,2-b]thiophen-5-yl-1,3,4-thiadiazol-2-yl)propan-1-amine
CID 80739251
3-[5-(5-fluoro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 104786719
3-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 107966932
4-chloro-3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]phenol
CID 106503504
3-[5-(2-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine
CID 81461172
3-[5-[3-(propylamino)propyl]-1,3,4-thiadiazol-2-yl]-1H-pyridin-4-one
CID 136812823
N-propyl-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 113435287
N-propyl-3-(1,3-thiazol-2-yl)propan-1-amine
CID 79823745
N-[2-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81478434
5-[2-(methoxymethyl)-1,3-thiazol-5-yl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 82424575
N-[3-[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 81480568
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine (CID 114031492) is 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1nnc(-c2cnc(C)s2)s1.
What is the InChIKey of 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is JNCJXAYKWSDGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-3-6-13-7-4-5-11-15-16-12(18-11)10-8-14-9(2)17-10/h8,13H,3-7H2,1-2H3.
What are the key properties of 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine?
3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 282.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 114031492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).