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

C24H30N2O2S — CID 126211364

IUPACN-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O2S/c1-4-20-21(18-5-7-19(28-3)8-6-18)26(2)23(29-20)25-22(27)24-12-15-9-16(13-24)11-17(10-15)14-24/h5-8,15-17H,4,9-14H2,1-3H3/b25-23-
InChIKeyMRUBITDKFTVJST-BZZOAKBMSA-N
MW410.58 g/mol
LogP4.97
Rot. Bonds4

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

N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 126211364) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID126211364
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C24H30N2O2S/c1-4-20-21(18-5-7-19(28-3)8-6-18)26(2)23(29-20)25-22(27)24-12-15-9-16(13-24)11-17(10-15)14-24/h5-8,15-17H,4,9-14H2,1-3H3/b25-23-
InChIKeyMRUBITDKFTVJST-BZZOAKBMSA-N
XLogP4.97
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methoxyphenyl)-3-methyl-5-phenyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
CID 126213225
5-chloro-N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]-2-methoxybenzamide
CID 126205417
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide
CID 43938011
N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 126212127
4-butoxy-N-[5-ethyl-4-(4-fluorophenyl)-3-methyl-1,3-thiazol-2-ylidene]benzamide
CID 126212851
1-(1-adamantyl)-2-(4-methoxyphenoxy)ethanone
CID 102403256
1-(1-adamantyl)-3-(4-methoxyphenyl)propan-1-one
CID 135008863
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
1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
2,4-dichloro-N-[4-(4-methoxyphenyl)-3,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
CID 126209248
N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
CID 24890078

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (CID 126211364) is N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is CCc1s/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)n(C)c1-c1ccc(OC)cc1.
What is the InChIKey of N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is MRUBITDKFTVJST-BZZOAKBMSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-4-20-21(18-5-7-19(28-3)8-6-18)26(2)23(29-20)25-22(27)24-12-15-9-16(13-24)11-17(10-15)14-24/h5-8,15-17H,4,9-14H2,1-3H3/b25-23-.
What are the key properties of N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 126211364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).