3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide

C23H18N4O3S — CID 22585584

IUPAC3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(=O)NCc4ccco4)c3)cnc12
InChIInChI=1S/C23H18N4O3S/c1-13-9-14(2)26-22-18(13)19-20(31-22)23(29)27(12-25-19)16-6-3-5-15(10-16)21(28)24-11-17-7-4-8-30-17/h3-10,12H,11H2,1-2H3,(H,24,28)
InChIKeyGAGJTBWAACUUMT-UHFFFAOYSA-N
MW430.49 g/mol
LogP4.14
Rot. Bonds4

About 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide

3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide (PubChem CID 22585584) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide
PubChem CID22585584
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(=O)NCc4ccco4)c3)cnc12
InChIInChI=1S/C23H18N4O3S/c1-13-9-14(2)26-22-18(13)19-20(31-22)23(29)27(12-25-19)16-6-3-5-15(10-16)21(28)24-11-17-7-4-8-30-17/h3-10,12H,11H2,1-2H3,(H,24,28)
InChIKeyGAGJTBWAACUUMT-UHFFFAOYSA-N
XLogP4.14
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide with MolForge

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Related Compounds

1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789243
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
2-chloro-N-(furan-2-ylmethyl)-3-methylbenzimidazole-5-carboxamide
CID 100788712
N-(furan-2-ylmethyl)-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084661
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-phenylacetamide
CID 40683074
3-[[(4,5-dimethylpyrimidin-2-yl)amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 84594611
3-[(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 52695219
5-benzyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 12543303
N-(furan-2-ylmethyl)-3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 42347158
2-[5-(furan-2-ylmethylamino)-10,12-dimethyl-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-3-yl]ethanol
CID 89452680
3-bromo-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 935017

Frequently Asked Questions

What is the IUPAC name of 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide (CID 22585584) is 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide is Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(=O)NCc4ccco4)c3)cnc12.
What is the InChIKey of 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide?
The InChIKey is GAGJTBWAACUUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-13-9-14(2)26-22-18(13)19-20(31-22)23(29)27(12-25-19)16-6-3-5-15(10-16)21(28)24-11-17-7-4-8-30-17/h3-10,12H,11H2,1-2H3,(H,24,28).
What are the key properties of 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide?
3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide has a molecular weight of 430.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 22585584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).