N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

C24H23N3O3S — CID 11350994

IUPACN-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(Cc2csc(NC(=O)C3(C)CC4C(=O)NC3c3ccccc34)n2)cc1
InChIInChI=1S/C24H23N3O3S/c1-24(12-19-17-5-3-4-6-18(17)20(24)26-21(19)28)22(29)27-23-25-15(13-31-23)11-14-7-9-16(30-2)10-8-14/h3-10,13,19-20H,11-12H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeySHMQKKJCDVTCDN-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.05
Rot. Bonds5

About N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide

N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 11350994) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID11350994
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC NameN-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCOc1ccc(Cc2csc(NC(=O)C3(C)CC4C(=O)NC3c3ccccc34)n2)cc1
InChIInChI=1S/C24H23N3O3S/c1-24(12-19-17-5-3-4-6-18(17)20(24)26-21(19)28)22(29)27-23-25-15(13-31-23)11-14-7-9-16(30-2)10-8-14/h3-10,13,19-20H,11-12H2,1-2H3,(H,26,28)(H,25,27,29)
InChIKeySHMQKKJCDVTCDN-UHFFFAOYSA-N
XLogP4.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 11350994) is N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is COc1ccc(Cc2csc(NC(=O)C3(C)CC4C(=O)NC3c3ccccc34)n2)cc1.
What is the InChIKey of N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is SHMQKKJCDVTCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-24(12-19-17-5-3-4-6-18(17)20(24)26-21(19)28)22(29)27-23-25-15(13-31-23)11-14-7-9-16(30-2)10-8-14/h3-10,13,19-20H,11-12H2,1-2H3,(H,26,28)(H,25,27,29).
What are the key properties of N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-12-methyl-10-oxo-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 11350994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).