2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

C22H23N3O2S2 — CID 55340040

IUPAC2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O2S2/c26-19(23-15-9-8-13-4-1-2-5-14(13)10-15)12-28-11-18-24-21(27)20-16-6-3-7-17(16)29-22(20)25-18/h1-2,4-5,15H,3,6-12H2,(H,23,26)(H,24,25,27)
InChIKeyVKPZLBNTQAJSRH-UHFFFAOYSA-N
MW425.58 g/mol
LogP3.38
Rot. Bonds5

About 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (PubChem CID 55340040) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.

Molecular Properties

Compound Name2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
PubChem CID55340040
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC Name2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1CCc2ccccc2C1
InChIInChI=1S/C22H23N3O2S2/c26-19(23-15-9-8-13-4-1-2-5-14(13)10-15)12-28-11-18-24-21(27)20-16-6-3-7-17(16)29-22(20)25-18/h1-2,4-5,15H,3,6-12H2,(H,23,26)(H,24,25,27)
InChIKeyVKPZLBNTQAJSRH-UHFFFAOYSA-N
XLogP3.38
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 55339772
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(4-phenylcyclohexyl)acetamide
CID 32935812
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-piperidin-3-ylacetamide;hydrochloride
CID 119427427
N-benzyl-2-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]acetamide
CID 46443470
N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetamide
CID 8928867
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[(1-phenylcyclopentyl)methyl]acetamide
CID 24571360
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8928995
N-(6-methyl-2-pyridinyl)-2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetamide
CID 43016751
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30492882
N-cyclohexyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 8713363
3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-propyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
CID 60575826
N-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenyl]benzamide
CID 55869187

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide (CID 55340040) is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide.
What is the SMILES notation for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The canonical SMILES for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NC1CCc2ccccc2C1.
What is the InChIKey of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
The InChIKey is VKPZLBNTQAJSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c26-19(23-15-9-8-13-4-1-2-5-14(13)10-15)12-28-11-18-24-21(27)20-16-6-3-7-17(16)29-22(20)25-18/h1-2,4-5,15H,3,6-12H2,(H,23,26)(H,24,25,27).
What are the key properties of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide?
2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide has a molecular weight of 425.58 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide is sourced from PubChem (CID 55340040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).