2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide

C20H15ClN6O2S — CID 51511901

IUPAC2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide
SMILESO=C(C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccccn1
InChIInChI=1S/C20H15ClN6O2S/c21-12-4-3-5-13(8-12)27-18-15(10-23-27)19(29)26-14(11-30-20(26)25-18)9-17(28)24-16-6-1-2-7-22-16/h1-8,10,14H,9,11H2,(H,22,24,28)/t14-/m0/s1
InChIKeyGNGWYCPRFLMEDS-AWEZNQCLSA-N
MW438.90 g/mol
LogP3.31
Rot. Bonds4

About 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide

2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide (PubChem CID 51511901) has the molecular formula C20H15ClN6O2S and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide
PubChem CID51511901
Molecular FormulaC20H15ClN6O2S
Molecular Weight438.90 g/mol
Exact Mass438.07
IUPAC Name2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide
SMILESO=C(C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccccn1
InChIInChI=1S/C20H15ClN6O2S/c21-12-4-3-5-13(8-12)27-18-15(10-23-27)19(29)26-14(11-30-20(26)25-18)9-17(28)24-16-6-1-2-7-22-16/h1-8,10,14H,9,11H2,(H,22,24,28)/t14-/m0/s1
InChIKeyGNGWYCPRFLMEDS-AWEZNQCLSA-N
XLogP3.31
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide with MolForge

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Related Compounds

2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 42065568
N-(4-anilinophenyl)-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859942
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methoxyphenyl)acetamide
CID 16859856
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
CID 16859799
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 16859855
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16859921
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 16859815
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,6-dimethylphenyl)acetamide
CID 16860112
2-[6-(3,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(3-methyl-2-pyridinyl)acetamide
CID 16860590
N,N-dibenzyl-2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859735
6-(3-chlorophenyl)-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 16859748
N-(2-ethylphenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859613

Frequently Asked Questions

What is the IUPAC name of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide (CID 51511901) is 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide is O=C(C[C@H]1CSc2nc3c(cnn3-c3cccc(Cl)c3)c(=O)n21)Nc1ccccn1.
What is the InChIKey of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide?
The InChIKey is GNGWYCPRFLMEDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H15ClN6O2S/c21-12-4-3-5-13(8-12)27-18-15(10-23-27)19(29)26-14(11-30-20(26)25-18)9-17(28)24-16-6-1-2-7-22-16/h1-8,10,14H,9,11H2,(H,22,24,28)/t14-/m0/s1.
What are the key properties of 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide?
2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide has a molecular weight of 438.90 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12S)-6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 51511901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).