[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C22H25ClN3OS+ — CID 8636274

IUPAC[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCCc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H24ClN3OS/c1-4-17-7-5-6-8-21(17)26(16(3)27)22-25-20(14-28-22)13-24-15(2)18-9-11-19(23)12-10-18/h5-12,14-15,24H,4,13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyIHGYKUYCVQCWBH-HNNXBMFYSA-O
MW414.98 g/mol
LogP4.87
Rot. Bonds7

About [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 8636274) has the molecular formula C22H25ClN3OS+ and a molecular weight of 414.98 g/mol. Its IUPAC name is [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID8636274
Molecular FormulaC22H25ClN3OS+
Molecular Weight414.98 g/mol
Exact Mass414.14
IUPAC Name[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCCc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)cs1
InChIInChI=1S/C22H24ClN3OS/c1-4-17-7-5-6-8-21(17)26(16(3)27)22-25-20(14-28-22)13-24-15(2)18-9-11-19(23)12-10-18/h5-12,14-15,24H,4,13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyIHGYKUYCVQCWBH-HNNXBMFYSA-O
XLogP4.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 8636274) is [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium is CCc1ccccc1N(C(C)=O)c1nc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)cs1.
What is the InChIKey of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is IHGYKUYCVQCWBH-HNNXBMFYSA-O. The full InChI is InChI=1S/C22H24ClN3OS/c1-4-17-7-5-6-8-21(17)26(16(3)27)22-25-20(14-28-22)13-24-15(2)18-9-11-19(23)12-10-18/h5-12,14-15,24H,4,13H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 414.98 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8636274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).