N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide

C17H20N2O3S — CID 91795946

IUPACN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2ccc3sc(C)nc3c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H20N2O3S/c1-9-18-13-7-10(3-4-14(13)23-9)17(20)19-15-11-5-6-22-16(11)12(15)8-21-2/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3,(H,19,20)/t11-,12+,15+,16-/m0/s1
InChIKeyMFFXNBOJGPDNMI-OJDYBEQGSA-N
MW332.43 g/mol
LogP2.38
Rot. Bonds4

About N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 91795946) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID91795946
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2ccc3sc(C)nc3c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H20N2O3S/c1-9-18-13-7-10(3-4-14(13)23-9)17(20)19-15-11-5-6-22-16(11)12(15)8-21-2/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3,(H,19,20)/t11-,12+,15+,16-/m0/s1
InChIKeyMFFXNBOJGPDNMI-OJDYBEQGSA-N
XLogP2.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide (CID 91795946) is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide is COC[C@@H]1[C@H](NC(=O)c2ccc3sc(C)nc3c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is MFFXNBOJGPDNMI-OJDYBEQGSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-9-18-13-7-10(3-4-14(13)23-9)17(20)19-15-11-5-6-22-16(11)12(15)8-21-2/h3-4,7,11-12,15-16H,5-6,8H2,1-2H3,(H,19,20)/t11-,12+,15+,16-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide?
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 91795946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).