16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide

C29H25N3O2S — CID 11554767

IUPAC16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide
SMILESCC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2c3ccccc3C1c1cccc(C(N)=O)c12
InChIInChI=1S/C29H25N3O2S/c1-29(27(34)32-28-31-18(16-35-28)14-17-8-3-2-4-9-17)15-23-19-10-5-6-11-20(19)25(29)21-12-7-13-22(24(21)23)26(30)33/h2-13,16,23,25H,14-15H2,1H3,(H2,30,33)(H,31,32,34)
InChIKeyNTRXSJYHCPYHHO-UHFFFAOYSA-N
MW479.61 g/mol
LogP5.46
Rot. Bonds5

About 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide

16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide (PubChem CID 11554767) has the molecular formula C29H25N3O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide.

Molecular Properties

Compound Name16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide
PubChem CID11554767
Molecular FormulaC29H25N3O2S
Molecular Weight479.61 g/mol
Exact Mass479.17
IUPAC Name16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide
SMILESCC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2c3ccccc3C1c1cccc(C(N)=O)c12
InChIInChI=1S/C29H25N3O2S/c1-29(27(34)32-28-31-18(16-35-28)14-17-8-3-2-4-9-17)15-23-19-10-5-6-11-20(19)25(29)21-12-7-13-22(24(21)23)26(30)33/h2-13,16,23,25H,14-15H2,1H3,(H2,30,33)(H,31,32,34)
InChIKeyNTRXSJYHCPYHHO-UHFFFAOYSA-N
XLogP5.46
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide?
The IUPAC name of 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide (CID 11554767) is 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide.
What is the SMILES notation for 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide?
The canonical SMILES for 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide is CC1(C(=O)Nc2nc(Cc3ccccc3)cs2)CC2c3ccccc3C1c1cccc(C(N)=O)c12.
What is the InChIKey of 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide?
The InChIKey is NTRXSJYHCPYHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S/c1-29(27(34)32-28-31-18(16-35-28)14-17-8-3-2-4-9-17)15-23-19-10-5-6-11-20(19)25(29)21-12-7-13-22(24(21)23)26(30)33/h2-13,16,23,25H,14-15H2,1H3,(H2,30,33)(H,31,32,34).
What are the key properties of 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide?
16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide has a molecular weight of 479.61 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-N-(4-benzyl-1,3-thiazol-2-yl)-16-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-3,16-dicarboxamide is sourced from PubChem (CID 11554767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).