N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

C28H30N2O2S — CID 126213225

IUPACN-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCOc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C34CC5CC(CC(C5)C3)C4)n2C)cc1
InChIInChI=1S/C28H30N2O2S/c1-30-24(21-8-10-23(32-2)11-9-21)25(22-6-4-3-5-7-22)33-27(30)29-26(31)28-15-18-12-19(16-28)14-20(13-18)17-28/h3-11,18-20H,12-17H2,1-2H3/b29-27-
InChIKeyYOKANNCQTGXERB-OHYPFYFLSA-N
MW458.63 g/mol
LogP6.07
Rot. Bonds4

About N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 126213225) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID126213225
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC NameN-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCOc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C34CC5CC(CC(C5)C3)C4)n2C)cc1
InChIInChI=1S/C28H30N2O2S/c1-30-24(21-8-10-23(32-2)11-9-21)25(22-6-4-3-5-7-22)33-27(30)29-26(31)28-15-18-12-19(16-28)14-20(13-18)17-28/h3-11,18-20H,12-17H2,1-2H3/b29-27-
InChIKeyYOKANNCQTGXERB-OHYPFYFLSA-N
XLogP6.07
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
CID 126211364
2-chloro-N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzamide
CID 126198964
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-bromobenzamide
CID 126204701
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-4-fluorobenzamide
CID 126203694
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-3-chlorobenzamide
CID 126203998
N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 126200501
N-[4,5-bis(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-3-bromo-4-methoxybenzamide
CID 126200149
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide
CID 43938011
4-tert-butyl-N-[3-methyl-5-phenyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]benzamide
CID 126201256
N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]pyridine-3-carboxamide
CID 838621
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
1-[5-(4-methoxyphenyl)-1-methyl-2-phenylimidazol-4-yl]ethanone
CID 132512555

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (CID 126213225) is N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is COc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)C34CC5CC(CC(C5)C3)C4)n2C)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is YOKANNCQTGXERB-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-30-24(21-8-10-23(32-2)11-9-21)25(22-6-4-3-5-7-22)33-27(30)29-26(31)28-15-18-12-19(16-28)14-20(13-18)17-28/h3-11,18-20H,12-17H2,1-2H3/b29-27-.
What are the key properties of N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 458.63 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 126213225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).