12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide

C22H14BrFN4O2S2 — CID 22590039

IUPAC12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)N=C(c1ccc(Br)cc1)CS3
InChIInChI=1S/C22H14BrFN4O2S2/c1-11-17-20(32-18(11)19(29)25-15-8-6-14(24)7-9-15)26-22-28(21(17)30)27-16(10-31-22)12-2-4-13(23)5-3-12/h2-9H,10H2,1H3,(H,25,29)
InChIKeyUHZVGOLXSVPIPR-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.28
Rot. Bonds3

About 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide

12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide (PubChem CID 22590039) has the molecular formula C22H14BrFN4O2S2 and a molecular weight of 529.42 g/mol. Its IUPAC name is 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
PubChem CID22590039
Molecular FormulaC22H14BrFN4O2S2
Molecular Weight529.42 g/mol
Exact Mass527.97
IUPAC Name12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)N=C(c1ccc(Br)cc1)CS3
InChIInChI=1S/C22H14BrFN4O2S2/c1-11-17-20(32-18(11)19(29)25-15-8-6-14(24)7-9-15)26-22-28(21(17)30)27-16(10-31-22)12-2-4-13(23)5-3-12/h2-9H,10H2,1H3,(H,25,29)
InChIKeyUHZVGOLXSVPIPR-UHFFFAOYSA-N
XLogP5.28
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide with MolForge

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Related Compounds

12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
CID 22590030
12-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
CID 22590026
N-[4-(2-oxo-4-phenyl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-12-yl)phenyl]propanamide
CID 24533945
5-(4-bromophenyl)-N-(4-methylphenyl)-6H-1,3,4-thiadiazine-2-carboxamide
CID 138811114
N-(4-bromophenyl)-5-(4-fluorophenyl)-4-methylsulfonyl-1,3-thiazole-2-carboxamide
CID 22912053
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 60537997
N-(4-fluorophenyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344605
3-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-4-oxo-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20999347
3-[1-(4-bromoanilino)-1-oxopropan-2-yl]-5-methyl-N-(2-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 44639104
N-(3,5-difluorophenyl)-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 27055140
N-[2-(4-fluorophenyl)ethyl]-2,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 39084711
N-(4-bromophenyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 45030503

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The IUPAC name of 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide (CID 22590039) is 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide.
What is the SMILES notation for 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The canonical SMILES for 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide is Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)N=C(c1ccc(Br)cc1)CS3.
What is the InChIKey of 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The InChIKey is UHZVGOLXSVPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrFN4O2S2/c1-11-17-20(32-18(11)19(29)25-15-8-6-14(24)7-9-15)26-22-28(21(17)30)27-16(10-31-22)12-2-4-13(23)5-3-12/h2-9H,10H2,1H3,(H,25,29).
What are the key properties of 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide has a molecular weight of 529.42 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-N-(4-fluorophenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide is sourced from PubChem (CID 22590039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).