[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium

C22H25ClN3OS+ — CID 8635871

IUPAC[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCC(=O)N(c1nc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C22H24ClN3OS/c1-14-6-5-7-15(2)21(14)26(17(4)27)22-25-20(13-28-22)12-24-16(3)18-8-10-19(23)11-9-18/h5-11,13,16,24H,12H2,1-4H3/p+1/t16-/m0/s1
InChIKeyTVWIAPMPLOUWEH-INIZCTEOSA-O
MW414.98 g/mol
LogP4.92
Rot. Bonds6

About [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium

[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium (PubChem CID 8635871) has the molecular formula C22H25ClN3OS+ and a molecular weight of 414.98 g/mol. Its IUPAC name is [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
PubChem CID8635871
Molecular FormulaC22H25ClN3OS+
Molecular Weight414.98 g/mol
Exact Mass414.14
IUPAC Name[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
SMILESCC(=O)N(c1nc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)cs1)c1c(C)cccc1C
InChIInChI=1S/C22H24ClN3OS/c1-14-6-5-7-15(2)21(14)26(17(4)27)22-25-20(13-28-22)12-24-16(3)18-8-10-19(23)11-9-18/h5-11,13,16,24H,12H2,1-4H3/p+1/t16-/m0/s1
InChIKeyTVWIAPMPLOUWEH-INIZCTEOSA-O
XLogP4.92
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium with MolForge

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Related Compounds

[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 8636274
N-(2,6-dimethylphenyl)-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]acetamide
CID 16768974
N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
CID 8635922
N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8636034
N-(2,6-dimethylphenyl)-N-[4-(quinolin-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 7754704
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 31986405
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-ethyl-[2-(ethylamino)-2-oxoethyl]azanium
CID 8682895
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8533364
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 8527095
[2-(N-acetyl-2,4,6-trimethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968228
N-(2,3-dimethylphenyl)-N-[4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 52728155
N-[4-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9058415

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium (CID 8635871) is [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium is CC(=O)N(c1nc(C[NH2+][C@@H](C)c2ccc(Cl)cc2)cs1)c1c(C)cccc1C.
What is the InChIKey of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
The InChIKey is TVWIAPMPLOUWEH-INIZCTEOSA-O. The full InChI is InChI=1S/C22H24ClN3OS/c1-14-6-5-7-15(2)21(14)26(17(4)27)22-25-20(13-28-22)12-24-16(3)18-8-10-19(23)11-9-18/h5-11,13,16,24H,12H2,1-4H3/p+1/t16-/m0/s1.
What are the key properties of [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium?
[2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium has a molecular weight of 414.98 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2,6-dimethylanilino)-1,3-thiazol-4-yl]methyl-[(1S)-1-(4-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8635871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).