8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C33H27N5OS — CID 88972670

IUPAC8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCn1cc(-c2ccc(Cc3csc(NC(=O)C4(C)CC5(C#N)c6ccccc6C4c4ccccc45)n3)cc2)cn1
InChIInChI=1S/C33H27N5OS/c1-32(19-33(20-34)27-9-5-3-7-25(27)29(32)26-8-4-6-10-28(26)33)30(39)37-31-36-24(18-40-31)15-21-11-13-22(14-12-21)23-16-35-38(2)17-23/h3-14,16-18,29H,15,19H2,1-2H3,(H,36,37,39)
InChIKeyZLALNDUFLOTXPG-UHFFFAOYSA-N
MW541.68 g/mol
LogP6.44
Rot. Bonds5

About 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 88972670) has the molecular formula C33H27N5OS and a molecular weight of 541.68 g/mol. Its IUPAC name is 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID88972670
Molecular FormulaC33H27N5OS
Molecular Weight541.68 g/mol
Exact Mass541.19
IUPAC Name8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCn1cc(-c2ccc(Cc3csc(NC(=O)C4(C)CC5(C#N)c6ccccc6C4c4ccccc45)n3)cc2)cn1
InChIInChI=1S/C33H27N5OS/c1-32(19-33(20-34)27-9-5-3-7-25(27)29(32)26-8-4-6-10-28(26)33)30(39)37-31-36-24(18-40-31)15-21-11-13-22(14-12-21)23-16-35-38(2)17-23/h3-14,16-18,29H,15,19H2,1-2H3,(H,36,37,39)
InChIKeyZLALNDUFLOTXPG-UHFFFAOYSA-N
XLogP6.44
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 88972670) is 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is Cn1cc(-c2ccc(Cc3csc(NC(=O)C4(C)CC5(C#N)c6ccccc6C4c4ccccc45)n3)cc2)cn1.
What is the InChIKey of 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is ZLALNDUFLOTXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5OS/c1-32(19-33(20-34)27-9-5-3-7-25(27)29(32)26-8-4-6-10-28(26)33)30(39)37-31-36-24(18-40-31)15-21-11-13-22(14-12-21)23-16-35-38(2)17-23/h3-14,16-18,29H,15,19H2,1-2H3,(H,36,37,39).
What are the key properties of 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 541.68 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-15-methyl-N-[4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 88972670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).