[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium

C22H26N3O3S+ — CID 8844815

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-16(26)25(19-8-6-5-7-9-19)22-23-18(15-29-22)14-24(2)13-17-10-11-20(27-3)21(12-17)28-4/h5-12,15H,13-14H2,1-4H3/p+1
InChIKeyXACUJTTZBVAGCO-UHFFFAOYSA-O
MW412.54 g/mol
LogP3.06
Rot. Bonds8

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 8844815) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID8844815
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-16(26)25(19-8-6-5-7-9-19)22-23-18(15-29-22)14-24(2)13-17-10-11-20(27-3)21(12-17)28-4/h5-12,15H,13-14H2,1-4H3/p+1
InChIKeyXACUJTTZBVAGCO-UHFFFAOYSA-O
XLogP3.06
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681823
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(2,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 26446638
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-cyclopropyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 8916086
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963
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
dimethyl 5-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16610768
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
N-[4-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8694972

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium (CID 8844815) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1OC.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is XACUJTTZBVAGCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-16(26)25(19-8-6-5-7-9-19)22-23-18(15-29-22)14-24(2)13-17-10-11-20(27-3)21(12-17)28-4/h5-12,15H,13-14H2,1-4H3/p+1.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 412.54 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 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-[(3,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8844815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).