2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

C21H18N4O2S — CID 73347805

IUPAC2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C21H18N4O2S/c1-10-12(3)28-21-17(10)19(14-6-4-13(9-22)5-7-14)24-15(8-16(23)26)20-18(21)11(2)25-27-20/h4-7,15H,8H2,1-3H3,(H2,23,26)/t15-/m0/s1
InChIKeyVYLGFHNCDUMRAR-HNNXBMFYSA-N
MW390.47 g/mol
LogP3.97
Rot. Bonds3

About 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide

2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (PubChem CID 73347805) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound Name2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
PubChem CID73347805
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide
SMILESCc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIInChI=1S/C21H18N4O2S/c1-10-12(3)28-21-17(10)19(14-6-4-13(9-22)5-7-14)24-15(8-16(23)26)20-18(21)11(2)25-27-20/h4-7,15H,8H2,1-3H3,(H2,23,26)/t15-/m0/s1
InChIKeyVYLGFHNCDUMRAR-HNNXBMFYSA-N
XLogP3.97
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide (CID 73347805) is 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide.
What is the SMILES notation for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The canonical SMILES for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O.
What is the InChIKey of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
The InChIKey is VYLGFHNCDUMRAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-10-12(3)28-21-17(10)19(14-6-4-13(9-22)5-7-14)24-15(8-16(23)26)20-18(21)11(2)25-27-20/h4-7,15H,8H2,1-3H3,(H2,23,26)/t15-/m0/s1.
What are the key properties of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide?
2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 73347805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).