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

C12H18N4OS2 — CID 80624096

IUPACN-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCCc2scnc2C)s1
InChIInChI=1S/C12H18N4OS2/c1-3-5-13-7-11-15-16-12(19-11)17-6-4-10-9(2)14-8-18-10/h8,13H,3-7H2,1-2H3
InChIKeyXPUIHAFFCDGQRH-UHFFFAOYSA-N
MW298.44 g/mol
LogP2.42
Rot. Bonds8

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

N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80624096) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80624096
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC NameN-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCCc2scnc2C)s1
InChIInChI=1S/C12H18N4OS2/c1-3-5-13-7-11-15-16-12(19-11)17-6-4-10-9(2)14-8-18-10/h8,13H,3-7H2,1-2H3
InChIKeyXPUIHAFFCDGQRH-UHFFFAOYSA-N
XLogP2.42
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623922
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-4-pyridinyl]methyl]propan-1-amine
CID 62291596
N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propylethane-1,2-diamine
CID 63283757
N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62070964
5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-N-propylpentan-1-amine
CID 55077695
N-[[6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]-2-pyridinyl]methyl]propan-1-amine
CID 106907682
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3-thiazol-5-amine
CID 102769344
N-[[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxymethyl]furan-3-yl]methyl]propan-1-amine
CID 62446087
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
2-methoxy-N-[[5-(2-thiophen-2-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620130

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80624096) is N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCCc2scnc2C)s1.
What is the InChIKey of N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is XPUIHAFFCDGQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-3-5-13-7-11-15-16-12(19-11)17-6-4-10-9(2)14-8-18-10/h8,13H,3-7H2,1-2H3.
What are the key properties of N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 298.44 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80624096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).