1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one

C19H18N4OS — CID 56666813

IUPAC1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one
SMILESCNc1nc2cc(-c3cccc(CC(C)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H18N4OS/c1-11-10-21-18-17(20-3)22-15-9-16(25-19(15)23(11)18)14-6-4-5-13(8-14)7-12(2)24/h4-6,8-10H,7H2,1-3H3,(H,20,22)
InChIKeyOSOBQJBIJAHMTO-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.09
Rot. Bonds4

About 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one

1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one (PubChem CID 56666813) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one
PubChem CID56666813
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one
SMILESCNc1nc2cc(-c3cccc(CC(C)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H18N4OS/c1-11-10-21-18-17(20-3)22-15-9-16(25-19(15)23(11)18)14-6-4-5-13(8-14)7-12(2)24/h4-6,8-10H,7H2,1-3H3,(H,20,22)
InChIKeyOSOBQJBIJAHMTO-UHFFFAOYSA-N
XLogP4.09
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one?
The IUPAC name of 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one (CID 56666813) is 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one?
The canonical SMILES for 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one is CNc1nc2cc(-c3cccc(CC(C)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one?
The InChIKey is OSOBQJBIJAHMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-11-10-21-18-17(20-3)22-15-9-16(25-19(15)23(11)18)14-6-4-5-13(8-14)7-12(2)24/h4-6,8-10H,7H2,1-3H3,(H,20,22).
What are the key properties of 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one?
1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one has a molecular weight of 350.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]propan-2-one is sourced from PubChem (CID 56666813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).