N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide

C23H24N6O2S — CID 162643127

IUPACN-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide
SMILESCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1
InChIInChI=1S/C23H24N6O2S/c1-28(2)17-7-6-14(11-16(17)27-22(30)18-5-4-10-31-18)26-21-20-15-8-9-29(3)12-19(15)32-23(20)25-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,27,30)(H,24,25,26)
InChIKeyKDGGIFWCWAAEOD-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.33
Rot. Bonds5

About N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide

N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide (PubChem CID 162643127) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide
PubChem CID162643127
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide
SMILESCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1
InChIInChI=1S/C23H24N6O2S/c1-28(2)17-7-6-14(11-16(17)27-22(30)18-5-4-10-31-18)26-21-20-15-8-9-29(3)12-19(15)32-23(20)25-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,27,30)(H,24,25,26)
InChIKeyKDGGIFWCWAAEOD-UHFFFAOYSA-N
XLogP4.33
TPSA86.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide (CID 162643127) is N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide is CN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1.
What is the InChIKey of N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide?
The InChIKey is KDGGIFWCWAAEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-28(2)17-7-6-14(11-16(17)27-22(30)18-5-4-10-31-18)26-21-20-15-8-9-29(3)12-19(15)32-23(20)25-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,27,30)(H,24,25,26).
What are the key properties of N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide?
N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 162643127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).