1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide

C29H24N4O2S — CID 11684623

IUPAC1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide
SMILESCOc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1
InChIInChI=1S/C29H24N4O2S/c1-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25/h3-13,16,23H,14-15H2,1-2H3,(H,32,33,34)
InChIKeyNVIBOHCJHAHVGE-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.44
Rot. Bonds5

About 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide

1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide (PubChem CID 11684623) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide
PubChem CID11684623
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC Name1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide
SMILESCOc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1
InChIInChI=1S/C29H24N4O2S/c1-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25/h3-13,16,23H,14-15H2,1-2H3,(H,32,33,34)
InChIKeyNVIBOHCJHAHVGE-UHFFFAOYSA-N
XLogP5.44
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide?
The IUPAC name of 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide (CID 11684623) is 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide is COc1ccc(Cc2csc(NC(=O)C3(C)CC4c5ccccc5C3(C#N)c3ncccc34)n2)cc1.
What is the InChIKey of 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide?
The InChIKey is NVIBOHCJHAHVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-28(26(34)33-27-32-19(16-36-27)14-18-9-11-20(35-2)12-10-18)15-23-21-6-3-4-8-24(21)29(28,17-30)25-22(23)7-5-13-31-25/h3-13,16,23H,14-15H2,1-2H3,(H,32,33,34).
What are the key properties of 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide?
1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-15-methyl-3-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 11684623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).