5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

C21H23N5OS — CID 5301033

IUPAC5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIInChI=1S/C21H23N5OS/c1-25(2)14-5-3-13(4-6-14)23-20(27)19-17(22)15-11-16-18(24-21(15)28-19)12-7-9-26(16)10-8-12/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27)
InChIKeyAJIPQNZLPXTEHG-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.89
Rot. Bonds3

About 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide

5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (PubChem CID 5301033) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
PubChem CID5301033
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1
InChIInChI=1S/C21H23N5OS/c1-25(2)14-5-3-13(4-6-14)23-20(27)19-17(22)15-11-16-18(24-21(15)28-19)12-7-9-26(16)10-8-12/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27)
InChIKeyAJIPQNZLPXTEHG-UHFFFAOYSA-N
XLogP3.89
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide with MolForge

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Related Compounds

ethyl 4-[(5-amino-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carbonyl)amino]benzoate
CID 5297522
5-amino-N-(3,4-dimethoxyphenyl)-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
CID 4912524
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
3-amino-7-methoxy-N-(4-methoxyphenyl)thieno[2,3-b]quinoline-2-carboxamide
CID 1132039
N-(4-acetamidophenyl)-3-amino-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 23944865
3-amino-N-(4-methoxyphenyl)-5-methylthieno[2,3-b]pyridine-2-carboxamide
CID 155201860
4-amino-5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 62078614
3-amino-5-hydroxy-N-(4-methoxyphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155805195
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 839017
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1023419
3-amino-N-(4-ethylphenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 20866585
3-amino-N-(3,4-dimethylphenyl)-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4196604

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The IUPAC name of 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide (CID 5301033) is 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide.
What is the SMILES notation for 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The canonical SMILES for 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is CN(C)c1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1.
What is the InChIKey of 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
The InChIKey is AJIPQNZLPXTEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-25(2)14-5-3-13(4-6-14)23-20(27)19-17(22)15-11-16-18(24-21(15)28-19)12-7-9-26(16)10-8-12/h3-6,11-12H,7-10,22H2,1-2H3,(H,23,27).
What are the key properties of 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide?
5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-(dimethylamino)phenyl]-7-thia-1,9-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2(10),3,5,8-tetraene-6-carboxamide is sourced from PubChem (CID 5301033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).