N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

C26H31N3OS — CID 24888570

IUPACN-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(CCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C26H31N3OS/c1-16-17(2)31-25(29(16)8-7-21-15-27-23-6-4-3-5-22(21)23)28-24(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h3-6,15,18-20,27H,7-14H2,1-2H3/b28-25+
InChIKeyVTUTUGDAAYWWFG-AZPGRJICSA-N
MW433.62 g/mol
LogP5.53
Rot. Bonds4

About N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 24888570) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID24888570
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC NameN-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(CCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C26H31N3OS/c1-16-17(2)31-25(29(16)8-7-21-15-27-23-6-4-3-5-22(21)23)28-24(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h3-6,15,18-20,27H,7-14H2,1-2H3/b28-25+
InChIKeyVTUTUGDAAYWWFG-AZPGRJICSA-N
XLogP5.53
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide with MolForge

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 3908637
diethyl 1-[2-(1H-indol-3-yl)ethyl]-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 1288214
N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 165485504
N-[(1S)-1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 7689156
N-[1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 4810855
6-hydroxy-1,3-bis[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-dione
CID 90716219
(5S,7S)-3-acetamido-N-[2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
CID 98215067
(5E)-5-ethylidene-4-(2-hydroxyethyl)-1-[2-(1H-indol-3-yl)ethyl]piperidin-2-one
CID 50901284
(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 7109465
4-[2-(1H-indol-3-yl)ethyl]piperazine-1-carbaldehyde
CID 91084591
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169318
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(1H-indol-3-yl)acetate
CID 7960224

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (CID 24888570) is N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is Cc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(CCc2c[nH]c3ccccc23)c1C.
What is the InChIKey of N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is VTUTUGDAAYWWFG-AZPGRJICSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-16-17(2)31-25(29(16)8-7-21-15-27-23-6-4-3-5-22(21)23)28-24(30)26-12-18-9-19(13-26)11-20(10-18)14-26/h3-6,15,18-20,27H,7-14H2,1-2H3/b28-25+.
What are the key properties of N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 433.62 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 24888570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).