N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide

C21H20N4O2S — CID 2986371

IUPACN-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)C2CCN4CC2)cc1
InChIInChI=1S/C21H20N4O2S/c1-11(26)12-2-4-14(5-3-12)23-20(27)18-17(22)16-10-15-13-6-8-25(9-7-13)19(15)24-21(16)28-18/h2-5,10,13H,6-9,22H2,1H3,(H,23,27)
InChIKeyMXXRIHFXGWHZAP-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.03
Rot. Bonds3

About N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide

N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide (PubChem CID 2986371) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
PubChem CID2986371
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)C2CCN4CC2)cc1
InChIInChI=1S/C21H20N4O2S/c1-11(26)12-2-4-14(5-3-12)23-20(27)18-17(22)16-10-15-13-6-8-25(9-7-13)19(15)24-21(16)28-18/h2-5,10,13H,6-9,22H2,1H3,(H,23,27)
InChIKeyMXXRIHFXGWHZAP-UHFFFAOYSA-N
XLogP4.03
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide (CID 2986371) is N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide is CC(=O)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)C2CCN4CC2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
The InChIKey is MXXRIHFXGWHZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-11(26)12-2-4-14(5-3-12)23-20(27)18-17(22)16-10-15-13-6-8-25(9-7-13)19(15)24-21(16)28-18/h2-5,10,13H,6-9,22H2,1H3,(H,23,27).
What are the key properties of N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide?
N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-7-amino-5-thia-1,3-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 2986371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).