3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole

C19H12N6O2S — CID 19500022

IUPAC3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole
SMILESCc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(-c4ccco4)on3)nc12
InChIInChI=1S/C19H12N6O2S/c1-9-6-10(2)21-19-14(9)15-16(28-19)18-22-17(23-25(18)8-20-15)11-7-13(27-24-11)12-4-3-5-26-12/h3-8H,1-2H3
InChIKeyJEGOGNCFNOYBEN-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.42
Rot. Bonds2

About 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole

3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole (PubChem CID 19500022) has the molecular formula C19H12N6O2S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole
PubChem CID19500022
Molecular FormulaC19H12N6O2S
Molecular Weight388.41 g/mol
Exact Mass388.07
IUPAC Name3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole
SMILESCc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(-c4ccco4)on3)nc12
InChIInChI=1S/C19H12N6O2S/c1-9-6-10(2)21-19-14(9)15-16(28-19)18-22-17(23-25(18)8-20-15)11-7-13(27-24-11)12-4-3-5-26-12/h3-8H,1-2H3
InChIKeyJEGOGNCFNOYBEN-UHFFFAOYSA-N
XLogP4.42
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methoxyphenyl)-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499882
4-(4-bromo-1,5-dimethylpyrazol-3-yl)-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 17026209
4-(5-cyclopropyl-1H-pyrazol-3-yl)-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499897
11,13-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589227
4-[3-[(2,5-dimethylphenoxy)methyl]phenyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19499919
13-(difluoromethyl)-11-methyl-4-(5-methyl-1H-pyrazol-3-yl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589968
4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590153
4-(2-chlorophenyl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19498055
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19500001
4-[5-(2,4-dimethylphenyl)pyrazolidin-3-yl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 75157844
4-(2-methoxyphenyl)-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 50754318
4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589134

Frequently Asked Questions

What is the IUPAC name of 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole?
The IUPAC name of 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole (CID 19500022) is 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole is Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3cc(-c4ccco4)on3)nc12.
What is the InChIKey of 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole?
The InChIKey is JEGOGNCFNOYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O2S/c1-9-6-10(2)21-19-14(9)15-16(28-19)18-22-17(23-25(18)8-20-15)11-7-13(27-24-11)12-4-3-5-26-12/h3-8H,1-2H3.
What are the key properties of 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole?
3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole has a molecular weight of 388.41 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaen-4-yl)-5-(furan-2-yl)-1,2-oxazole is sourced from PubChem (CID 19500022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).