[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate

C23H26N2O3S — CID 8519864

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)C2C3CC4CC(C3)CC2C4)cs1
InChIInChI=1S/C23H26N2O3S/c1-14(26)25(20-5-3-2-4-6-20)23-24-19(13-29-23)12-28-22(27)21-17-8-15-7-16(10-17)11-18(21)9-15/h2-6,13,15-18,21H,7-12H2,1H3
InChIKeyUJOAPWNRYILSBN-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.94
Rot. Bonds5

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate (PubChem CID 8519864) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
PubChem CID8519864
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)C2C3CC4CC(C3)CC2C4)cs1
InChIInChI=1S/C23H26N2O3S/c1-14(26)25(20-5-3-2-4-6-20)23-24-19(13-29-23)12-28-22(27)21-17-8-15-7-16(10-17)11-18(21)9-15/h2-6,13,15-18,21H,7-12H2,1H3
InChIKeyUJOAPWNRYILSBN-UHFFFAOYSA-N
XLogP4.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
CID 167802219
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42900226
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate (CID 8519864) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate is CC(=O)N(c1ccccc1)c1nc(COC(=O)C2C3CC4CC(C3)CC2C4)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
The InChIKey is UJOAPWNRYILSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-14(26)25(20-5-3-2-4-6-20)23-24-19(13-29-23)12-28-22(27)21-17-8-15-7-16(10-17)11-18(21)9-15/h2-6,13,15-18,21H,7-12H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate is sourced from PubChem (CID 8519864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).