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

C21H20N6O2S2 — CID 55977837

IUPAC2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C21H20N6O2S2/c28-18(24-15-6-2-1-4-13(15)8-27-12-22-11-23-27)10-30-9-17-25-20(29)19-14-5-3-7-16(14)31-21(19)26-17/h1-2,4,6,11-12H,3,5,7-10H2,(H,24,28)(H,25,26,29)
InChIKeyBQJWLDBYASBNCH-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.98
Rot. Bonds7

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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 55977837) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
PubChem CID55977837
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C21H20N6O2S2/c28-18(24-15-6-2-1-4-13(15)8-27-12-22-11-23-27)10-30-9-17-25-20(29)19-14-5-3-7-16(14)31-21(19)26-17/h1-2,4,6,11-12H,3,5,7-10H2,(H,24,28)(H,25,26,29)
InChIKeyBQJWLDBYASBNCH-UHFFFAOYSA-N
XLogP2.98
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[4-(dimethylamino)-2-methylphenyl]-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 55709559
2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-propoxyphenyl)acetamide
CID 55331178
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-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
CID 47835500
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
N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 8840518
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-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-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 46570137
N-(3-hydroxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 78783159
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-[(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

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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 55977837) 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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccccc1Cn1cncn1.
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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is BQJWLDBYASBNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c28-18(24-15-6-2-1-4-13(15)8-27-12-22-11-23-27)10-30-9-17-25-20(29)19-14-5-3-7-16(14)31-21(19)26-17/h1-2,4,6,11-12H,3,5,7-10H2,(H,24,28)(H,25,26,29).
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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 452.57 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 55977837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).