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

C12H17N3OS2 — CID 81128252

IUPACN-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1csc(-c2nnc(CNCC(C)C)s2)c1
InChIInChI=1S/C12H17N3OS2/c1-8(2)5-13-6-11-14-15-12(18-11)10-4-9(16-3)7-17-10/h4,7-8,13H,5-6H2,1-3H3
InChIKeyAATVWMRBFWSGNB-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.02
Rot. Bonds6

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

N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 81128252) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID81128252
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC NameN-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1csc(-c2nnc(CNCC(C)C)s2)c1
InChIInChI=1S/C12H17N3OS2/c1-8(2)5-13-6-11-14-15-12(18-11)10-4-9(16-3)7-17-10/h4,7-8,13H,5-6H2,1-3H3
InChIKeyAATVWMRBFWSGNB-UHFFFAOYSA-N
XLogP3.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 81128252) is N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is COc1csc(-c2nnc(CNCC(C)C)s2)c1.
What is the InChIKey of N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is AATVWMRBFWSGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-8(2)5-13-6-11-14-15-12(18-11)10-4-9(16-3)7-17-10/h4,7-8,13H,5-6H2,1-3H3.
What are the key properties of N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 283.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxythiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).