16-N-[4-[(4-formylphenyl)methyl]-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

C30H25N3O3S — CID 163436533

IUPAC16-N-[4-[(4-formylphenyl)methyl]-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(Cc3ccc(C=O)cc3)cs2)CC2c3ccccc3C1c1cccc(C(N)=O)c12
InChIInChI=1S/C30H25N3O3S/c1-30(28(36)33-29-32-19(16-37-29)13-17-9-11-18(15-34)12-10-17)14-24-20-5-2-3-6-21(20)26(30)22-7-4-8-23(25(22)24)27(31)35/h2-12,15-16,24,26H,13-14H2,1H3,(H2,31,35)(H,32,33,36)
InChIKeyAUYYBPCEVMGSAR-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.27
Rot. Bonds6

About 16-N-[4-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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 163436533) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 16-N-[4-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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 CID163436533
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name16-N-[4-[(4-formylphenyl)methyl]-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(Cc3ccc(C=O)cc3)cs2)CC2c3ccccc3C1c1cccc(C(N)=O)c12
InChIInChI=1S/C30H25N3O3S/c1-30(28(36)33-29-32-19(16-37-29)13-17-9-11-18(15-34)12-10-17)14-24-20-5-2-3-6-21(20)26(30)22-7-4-8-23(25(22)24)27(31)35/h2-12,15-16,24,26H,13-14H2,1H3,(H2,31,35)(H,32,33,36)
InChIKeyAUYYBPCEVMGSAR-UHFFFAOYSA-N
XLogP5.27
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 16-N-[4-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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 163436533) is 16-N-[4-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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(Cc3ccc(C=O)cc3)cs2)CC2c3ccccc3C1c1cccc(C(N)=O)c12.
What is the InChIKey of 16-N-[4-[(4-formylphenyl)methyl]-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 AUYYBPCEVMGSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3S/c1-30(28(36)33-29-32-19(16-37-29)13-17-9-11-18(15-34)12-10-17)14-24-20-5-2-3-6-21(20)26(30)22-7-4-8-23(25(22)24)27(31)35/h2-12,15-16,24,26H,13-14H2,1H3,(H2,31,35)(H,32,33,36).
What are the key properties of 16-N-[4-[(4-formylphenyl)methyl]-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-[(4-formylphenyl)methyl]-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 507.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-N-[4-[(4-formylphenyl)methyl]-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 163436533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).