7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide

C15H21BrN2O2S — CID 114946144

IUPAC7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC1(C)C2OCCCC2C1(N)C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C15H21BrN2O2S/c1-14(2)12-11(4-3-5-20-12)15(14,17)13(19)18-7-10-6-9(16)8-21-10/h6,8,11-12H,3-5,7,17H2,1-2H3,(H,18,19)
InChIKeyGNBABZWUPJMMIL-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.66
Rot. Bonds3

About 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide

7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 114946144) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
PubChem CID114946144
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC1(C)C2OCCCC2C1(N)C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C15H21BrN2O2S/c1-14(2)12-11(4-3-5-20-12)15(14,17)13(19)18-7-10-6-9(16)8-21-10/h6,8,11-12H,3-5,7,17H2,1-2H3,(H,18,19)
InChIKeyGNBABZWUPJMMIL-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide with MolForge

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Related Compounds

7-amino-8,8-dimethyl-N-[(4-methylthiophen-3-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946384
7-amino-8,8-dimethyl-N-(2-thiophen-3-ylethyl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945819
6-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946237
N-(2-acetamidoethyl)-7-amino-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945398
7-amino-N-(2,2-difluoroethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946451
7-amino-8,8-dimethyl-N-[2-(methylamino)-2-oxoethyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945312
7-amino-N-(2-cyclopentylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945528
7-amino-8,8-dimethyl-N-[(3-methylcyclopentyl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 107413186
7-amino-N-(2-ethylsulfonylethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 102611573
7-amino-N-(2-cyclopropylpropyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114946645
(2S)-N-[(4-bromothiophen-2-yl)methyl]oxolane-2-carboxamide
CID 103872325
7-amino-8,8-dimethyl-N-(3-methyl-1,2-oxazol-5-yl)-2-oxabicyclo[4.2.0]octane-7-carboxamide
CID 114945058

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide (CID 114946144) is 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide is CC1(C)C2OCCCC2C1(N)C(=O)NCc1cc(Br)cs1.
What is the InChIKey of 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is GNBABZWUPJMMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-14(2)12-11(4-3-5-20-12)15(14,17)13(19)18-7-10-6-9(16)8-21-10/h6,8,11-12H,3-5,7,17H2,1-2H3,(H,18,19).
What are the key properties of 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide?
7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 373.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(4-bromothiophen-2-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 114946144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).