7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide

C14H21N3O3S — CID 106381309

IUPAC7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC1(C)C2OCCCC2C1(N)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C14H21N3O3S/c1-13(2)10-9(4-3-5-20-10)14(13,15)11(18)16-6-8-7-21-12(19)17-8/h7,9-10H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWOHJSEIMSVMUMY-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.59
Rot. Bonds3

About 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide

7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 106381309) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
PubChem CID106381309
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide
SMILESCC1(C)C2OCCCC2C1(N)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C14H21N3O3S/c1-13(2)10-9(4-3-5-20-10)14(13,15)11(18)16-6-8-7-21-12(19)17-8/h7,9-10H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWOHJSEIMSVMUMY-UHFFFAOYSA-N
XLogP0.59
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide (CID 106381309) is 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide is CC1(C)C2OCCCC2C1(N)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is WOHJSEIMSVMUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-13(2)10-9(4-3-5-20-10)14(13,15)11(18)16-6-8-7-21-12(19)17-8/h7,9-10H,3-6,15H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide?
7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8,8-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-oxabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 106381309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).