3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide

C16H13N5OS — CID 73425974

IUPAC3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide
SMILESCc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12
InChIInChI=1S/C16H13N5OS/c1-8-12-9(2)20-16-15(18-7-23-16)21(12)14(19-8)11-5-3-4-10(6-11)13(17)22/h3-7H,1-2H3,(H2,17,22)
InChIKeyUKUKUXZDSNHMBO-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.72
Rot. Bonds2

About 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide

3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide (PubChem CID 73425974) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide.

Molecular Properties

Compound Name3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide
PubChem CID73425974
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide
SMILESCc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12
InChIInChI=1S/C16H13N5OS/c1-8-12-9(2)20-16-15(18-7-23-16)21(12)14(19-8)11-5-3-4-10(6-11)13(17)22/h3-7H,1-2H3,(H2,17,22)
InChIKeyUKUKUXZDSNHMBO-UHFFFAOYSA-N
XLogP2.72
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide?
The IUPAC name of 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide (CID 73425974) is 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide.
What is the SMILES notation for 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide?
The canonical SMILES for 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide is Cc1nc(-c2cccc(C(N)=O)c2)n2c1c(C)nc1scnc12.
What is the InChIKey of 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide?
The InChIKey is UKUKUXZDSNHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-8-12-9(2)20-16-15(18-7-23-16)21(12)14(19-8)11-5-3-4-10(6-11)13(17)22/h3-7H,1-2H3,(H2,17,22).
What are the key properties of 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide?
3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide has a molecular weight of 323.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)benzamide is sourced from PubChem (CID 73425974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).