N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide

C16H20N2O4S — CID 71195737

IUPACN-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2CC(C)(C)S[C@H]12
InChIInChI=1S/C16H20N2O4S/c1-16(2)8-18-14(20)12(15(18)23-16)17-13(19)11-9(21-3)6-5-7-10(11)22-4/h5-7,12,15H,8H2,1-4H3,(H,17,19)/t12-,15-/m1/s1
InChIKeyHVCRSLOPGXQPPP-IUODEOHRSA-N
MW336.41 g/mol
LogP1.50
Rot. Bonds4

About N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide

N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide (PubChem CID 71195737) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
PubChem CID71195737
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC NameN-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2CC(C)(C)S[C@H]12
InChIInChI=1S/C16H20N2O4S/c1-16(2)8-18-14(20)12(15(18)23-16)17-13(19)11-9(21-3)6-5-7-10(11)22-4/h5-7,12,15H,8H2,1-4H3,(H,17,19)/t12-,15-/m1/s1
InChIKeyHVCRSLOPGXQPPP-IUODEOHRSA-N
XLogP1.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide (CID 71195737) is N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2CC(C)(C)S[C@H]12.
What is the InChIKey of N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide?
The InChIKey is HVCRSLOPGXQPPP-IUODEOHRSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-16(2)8-18-14(20)12(15(18)23-16)17-13(19)11-9(21-3)6-5-7-10(11)22-4/h5-7,12,15H,8H2,1-4H3,(H,17,19)/t12-,15-/m1/s1.
What are the key properties of N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide?
N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide has a molecular weight of 336.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 71195737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).