[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone

C13H22N4OS2 — CID 116666635

IUPAC[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1sc(NC(C)(C)C)nc1N
InChIInChI=1S/C13H22N4OS2/c1-8-7-19-6-5-17(8)11(18)9-10(14)15-12(20-9)16-13(2,3)4/h8H,5-7,14H2,1-4H3,(H,15,16)
InChIKeyJWDJOPYIZRQFNE-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.51
Rot. Bonds2

About [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone

[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 116666635) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone
PubChem CID116666635
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1sc(NC(C)(C)C)nc1N
InChIInChI=1S/C13H22N4OS2/c1-8-7-19-6-5-17(8)11(18)9-10(14)15-12(20-9)16-13(2,3)4/h8H,5-7,14H2,1-4H3,(H,15,16)
InChIKeyJWDJOPYIZRQFNE-UHFFFAOYSA-N
XLogP2.51
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone (CID 116666635) is [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone is CC1CSCCN1C(=O)c1sc(NC(C)(C)C)nc1N.
What is the InChIKey of [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is JWDJOPYIZRQFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-8-7-19-6-5-17(8)11(18)9-10(14)15-12(20-9)16-13(2,3)4/h8H,5-7,14H2,1-4H3,(H,15,16).
What are the key properties of [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone?
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 314.48 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl]-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 116666635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).