N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

C25H22N4O2S — CID 123603815

IUPACN-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1-c1ccc2c(ccc3sc4c(c32)NCC(C)NC4=O)n1
InChIInChI=1S/C25H22N4O2S/c1-4-21(30)29-19-11-13(2)5-6-15(19)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30)
InChIKeyYTJGQRZOHUSRAN-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.09
Rot. Bonds3

About N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (PubChem CID 123603815) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
PubChem CID123603815
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC NameN-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)ccc1-c1ccc2c(ccc3sc4c(c32)NCC(C)NC4=O)n1
InChIInChI=1S/C25H22N4O2S/c1-4-21(30)29-19-11-13(2)5-6-15(19)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30)
InChIKeyYTJGQRZOHUSRAN-UHFFFAOYSA-N
XLogP5.09
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (CID 123603815) is N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)ccc1-c1ccc2c(ccc3sc4c(c32)NCC(C)NC4=O)n1.
What is the InChIKey of N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The InChIKey is YTJGQRZOHUSRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-4-21(30)29-19-11-13(2)5-6-15(19)17-8-7-16-18(28-17)9-10-20-22(16)23-24(32-20)25(31)27-14(3)12-26-23/h4-11,14,26H,1,12H2,2-3H3,(H,27,31)(H,29,30).
What are the key properties of N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide has a molecular weight of 442.54 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 123603815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).