1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

C14H22N2O2S2 — CID 2805186

IUPAC1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nc(N)c(C(=O)C(C)(C)C)s1
InChIInChI=1S/C14H22N2O2S2/c1-13(2,3)8(17)7-19-12-16-11(15)9(20-12)10(18)14(4,5)6/h7,15H2,1-6H3
InChIKeyLRADFDIDDJRSMP-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.66
Rot. Bonds4

About 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one

1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 2805186) has the molecular formula C14H22N2O2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID2805186
Molecular FormulaC14H22N2O2S2
Molecular Weight314.48 g/mol
Exact Mass314.11
IUPAC Name1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nc(N)c(C(=O)C(C)(C)C)s1
InChIInChI=1S/C14H22N2O2S2/c1-13(2,3)8(17)7-19-12-16-11(15)9(20-12)10(18)14(4,5)6/h7,15H2,1-6H3
InChIKeyLRADFDIDDJRSMP-UHFFFAOYSA-N
XLogP3.66
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 2805186) is 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nc(N)c(C(=O)C(C)(C)C)s1.
What is the InChIKey of 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is LRADFDIDDJRSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S2/c1-13(2,3)8(17)7-19-12-16-11(15)9(20-12)10(18)14(4,5)6/h7,15H2,1-6H3.
What are the key properties of 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 314.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2805186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).