N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide

C23H19N3O2S — CID 982755

IUPACN-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C23H19N3O2S/c1-14-24-22(20-18-8-5-9-19(18)29-23(20)25-14)28-17-12-10-16(11-13-17)26-21(27)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,26,27)
InChIKeyZRNCCOIEHYSHMT-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.53
Rot. Bonds4

About N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide

N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide (PubChem CID 982755) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide
PubChem CID982755
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide
SMILESCc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C23H19N3O2S/c1-14-24-22(20-18-8-5-9-19(18)29-23(20)25-14)28-17-12-10-16(11-13-17)26-21(27)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,26,27)
InChIKeyZRNCCOIEHYSHMT-UHFFFAOYSA-N
XLogP5.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide?
The IUPAC name of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide (CID 982755) is N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide.
What is the SMILES notation for N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide?
The canonical SMILES for N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide is Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c2c3c(sc2n1)CCC3.
What is the InChIKey of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide?
The InChIKey is ZRNCCOIEHYSHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-24-22(20-18-8-5-9-19(18)29-23(20)25-14)28-17-12-10-16(11-13-17)26-21(27)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,26,27).
What are the key properties of N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide?
N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)oxy]phenyl]benzamide is sourced from PubChem (CID 982755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).