6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

C26H25N3OS — CID 4600062

IUPAC6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCC(C)c1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5)c(N)c24)CCC3)cc1
InChIInChI=1S/C26H25N3OS/c1-15(2)16-11-13-17(14-12-16)21-19-9-6-10-20(19)29-26-22(21)23(27)24(31-26)25(30)28-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10,27H2,1-2H3,(H,28,30)
InChIKeyQBOSWIJVDAQAKT-UHFFFAOYSA-N
MW427.57 g/mol
LogP6.41
Rot. Bonds4

About 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide

6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (PubChem CID 4600062) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
PubChem CID4600062
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
SMILESCC(C)c1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5)c(N)c24)CCC3)cc1
InChIInChI=1S/C26H25N3OS/c1-15(2)16-11-13-17(14-12-16)21-19-9-6-10-20(19)29-26-22(21)23(27)24(31-26)25(30)28-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10,27H2,1-2H3,(H,28,30)
InChIKeyQBOSWIJVDAQAKT-UHFFFAOYSA-N
XLogP6.41
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide with MolForge

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Related Compounds

3-amino-4-(2,5-dimethoxyphenyl)-N-phenyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 139210820
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 10338484
6-amino-8-(4-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1201903
N-(4-acetylphenyl)-3-amino-6-methyl-4-phenyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
CID 11988193
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1315700
propyl 6-amino-8-(4-chlorophenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxylate
CID 4521248
3-amino-N-(3,5-dichlorophenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 4182690
3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1042928
3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3-amino-N-(2-methylphenyl)-4-thiophen-2-yl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3373769
6-amino-N-(2-ethylphenyl)-8-(furan-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide
CID 1314962
6-amino-8-[4-(dimethylamino)phenyl]-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraene-5-carboxamide
CID 178081700

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide (CID 4600062) is 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is CC(C)c1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5)c(N)c24)CCC3)cc1.
What is the InChIKey of 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
The InChIKey is QBOSWIJVDAQAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-15(2)16-11-13-17(14-12-16)21-19-9-6-10-20(19)29-26-22(21)23(27)24(31-26)25(30)28-18-7-4-3-5-8-18/h3-5,7-8,11-15H,6,9-10,27H2,1-2H3,(H,28,30).
What are the key properties of 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide?
6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-phenyl-8-(4-propan-2-ylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-5-carboxamide is sourced from PubChem (CID 4600062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).