2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone

C17H16ClN3O2S — CID 97409762

IUPAC2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(C(=O)c3cscn3)[C@H]2C1
InChIInChI=1S/C17H16ClN3O2S/c18-13-3-1-11(2-4-13)5-16(22)20-6-12-7-21(15(12)8-20)17(23)14-9-24-10-19-14/h1-4,9-10,12,15H,5-8H2/t12-,15+/m1/s1
InChIKeyYPTLFGDDGLIQEM-DOMZBBRYSA-N
MW361.85 g/mol
LogP2.32
Rot. Bonds3

About 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone

2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone (PubChem CID 97409762) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
PubChem CID97409762
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(C(=O)c3cscn3)[C@H]2C1
InChIInChI=1S/C17H16ClN3O2S/c18-13-3-1-11(2-4-13)5-16(22)20-6-12-7-21(15(12)8-20)17(23)14-9-24-10-19-14/h1-4,9-10,12,15H,5-8H2/t12-,15+/m1/s1
InChIKeyYPTLFGDDGLIQEM-DOMZBBRYSA-N
XLogP2.32
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone (CID 97409762) is 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1C[C@@H]2CN(C(=O)c3cscn3)[C@H]2C1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
The InChIKey is YPTLFGDDGLIQEM-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c18-13-3-1-11(2-4-13)5-16(22)20-6-12-7-21(15(12)8-20)17(23)14-9-24-10-19-14/h1-4,9-10,12,15H,5-8H2/t12-,15+/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone?
2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone has a molecular weight of 361.85 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(1R,5R)-6-(1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]ethanone is sourced from PubChem (CID 97409762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).