1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine

C12H18N4OS2 — CID 66374434

IUPAC1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCC(N)c1nc(-c2nc(CSC(C)(C)C)no2)cs1
InChIInChI=1S/C12H18N4OS2/c1-7(13)11-14-8(5-18-11)10-15-9(16-17-10)6-19-12(2,3)4/h5,7H,6,13H2,1-4H3
InChIKeyHHUXUPNQXMQNRR-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.24
Rot. Bonds4

About 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine

1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine (PubChem CID 66374434) has the molecular formula C12H18N4OS2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
PubChem CID66374434
Molecular FormulaC12H18N4OS2
Molecular Weight298.44 g/mol
Exact Mass298.09
IUPAC Name1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine
SMILESCC(N)c1nc(-c2nc(CSC(C)(C)C)no2)cs1
InChIInChI=1S/C12H18N4OS2/c1-7(13)11-14-8(5-18-11)10-15-9(16-17-10)6-19-12(2,3)4/h5,7H,6,13H2,1-4H3
InChIKeyHHUXUPNQXMQNRR-UHFFFAOYSA-N
XLogP3.24
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine with MolForge

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Related Compounds

N-[[5-[2-[(N'-butylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 11067703
2-(ethylamino)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 71914809
N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 155548149
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-propan-2-yl-1,3-thiazole-2-carboxamide
CID 53167422
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-2-carboxamide
CID 53167424
N-cyclopropyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3-thiazole-2-carboxamide
CID 53167426
N-Cycloheptyl-4-(3-ethyl-1,2,4-oxadiazol-5-YL)-1,3-thiazole-2-carboxamide
CID 53167529
3-(2-Methoxyethyl)-5-(2-propyl-1,3-thiazol-4-YL)-1,2,4-oxadiazole
CID 72849759
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 75521465
tert-butyl N-methyl-N-[(2S)-1-[5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]propan-2-yl]carbamate
CID 97605081
N-cyclohexyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)thiazole-2-carboxamide
CID 52906468
2-[4-(3-Methyl-[1,2,4]oxadiazol-5-yl)-thiazol-2-yl]-guanidine
CID 13351803

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine (CID 66374434) is 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine is CC(N)c1nc(-c2nc(CSC(C)(C)C)no2)cs1.
What is the InChIKey of 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
The InChIKey is HHUXUPNQXMQNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS2/c1-7(13)11-14-8(5-18-11)10-15-9(16-17-10)6-19-12(2,3)4/h5,7H,6,13H2,1-4H3.
What are the key properties of 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine?
1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine has a molecular weight of 298.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 66374434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).