benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H22N4O3S — CID 14769706

IUPACbenzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(Cn2ccnn2)SC2CC(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)31-23)22(29)30-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3
InChIKeyJQBMYOWGXZWEBC-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.04
Rot. Bonds6

About benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14769706) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID14769706
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Namebenzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(Cn2ccnn2)SC2CC(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4O3S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)31-23)22(29)30-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3
InChIKeyJQBMYOWGXZWEBC-UHFFFAOYSA-N
XLogP3.04
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzhydryl (2S,3S,5R)-3-(imidazol-1-ylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 86711167
benzhydryl (2S,3S,5R)-3-[(4-carbamoyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70498810
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
benzhydryl (2S,3R,5S)-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 68582291
CID 175826025
CID 175826025
(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769704
benzhydryl (2S,3S,5R)-3-(2-cyanoethenyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57245417
1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898461
2,2,2-trichloroethyl (2S,3S,5S,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67898463
CID 59891332
CID 59891332
benzhydryl (2R,5S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 133109033
benzhydryl (2S)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135001844

Frequently Asked Questions

What is the IUPAC name of benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14769706) is benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(Cn2ccnn2)SC2CC(=O)N2C1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JQBMYOWGXZWEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-23(15-26-13-12-24-25-26)21(27-18(28)14-19(27)31-23)22(29)30-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-13,19-21H,14-15H2,1H3.
What are the key properties of benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14769706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).