2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

C15H24N2O3S2 — CID 124624069

IUPAC2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CCS1(=O)=O
InChIInChI=1S/C15H24N2O3S2/c1-11-5-6-17(7-8-22(11,19)20)13(18)9-12-10-21-14(16-12)15(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyJZVWDKFSBRKXPT-LLVKDONJSA-N
MW344.50 g/mol
LogP2.02
Rot. Bonds2

About 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone

2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (PubChem CID 124624069) has the molecular formula C15H24N2O3S2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
PubChem CID124624069
Molecular FormulaC15H24N2O3S2
Molecular Weight344.50 g/mol
Exact Mass344.12
IUPAC Name2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
SMILESC[C@@H]1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CCS1(=O)=O
InChIInChI=1S/C15H24N2O3S2/c1-11-5-6-17(7-8-22(11,19)20)13(18)9-12-10-21-14(16-12)15(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyJZVWDKFSBRKXPT-LLVKDONJSA-N
XLogP2.02
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546983
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;dihydrochloride
CID 119639417
1-(3-aminopiperidin-1-yl)-2-(2-tert-butyl-1,3-thiazol-4-yl)ethanone
CID 119381807
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119493816
3-[4-[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]-1-phenylpiperidin-2-one
CID 75473668
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-(2,3-dimethylpiperazin-1-yl)ethanone;dihydrochloride
CID 120569829
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369310
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 131934429
N-[4-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide;dihydrochloride
CID 119374849
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxylic acid
CID 43441270
1-[2-[2-(2-aminoethyl)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylic acid
CID 82547566

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone (CID 124624069) is 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is C[C@@H]1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CCS1(=O)=O.
What is the InChIKey of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
The InChIKey is JZVWDKFSBRKXPT-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O3S2/c1-11-5-6-17(7-8-22(11,19)20)13(18)9-12-10-21-14(16-12)15(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone?
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone has a molecular weight of 344.50 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[(7R)-7-methyl-1,1-dioxo-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 124624069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).