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

C23H28N3O3S+ — CID 8681823

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-17(27)26(20-8-6-5-7-9-20)23-24-19(16-30-23)15-25(2)13-12-18-10-11-21(28-3)22(14-18)29-4/h5-11,14,16H,12-13,15H2,1-4H3/p+1
InChIKeyBTQXVVDPWYTIBL-UHFFFAOYSA-O
MW426.56 g/mol
LogP3.10
Rot. Bonds9

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

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 8681823) has the molecular formula C23H28N3O3S+ and a molecular weight of 426.56 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID8681823
Molecular FormulaC23H28N3O3S+
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H27N3O3S/c1-17(27)26(20-8-6-5-7-9-20)23-24-19(16-30-23)15-25(2)13-12-18-10-11-21(28-3)22(14-18)29-4/h5-11,14,16H,12-13,15H2,1-4H3/p+1
InChIKeyBTQXVVDPWYTIBL-UHFFFAOYSA-O
XLogP3.10
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 8844815
[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
dimethyl 5-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16610768
bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
2-(3,4-dimethoxyphenyl)ethyl-methyl-(naphthalen-1-ylmethyl)azanium
CID 2227478
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
(2-chlorophenyl)methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 7427771
2-(2-methoxy-4-prop-2-enylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylacetamide
CID 16549645
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
N-(4-methyl-1,3-thiazol-2-yl)-N-phenyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 2671893

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 8681823) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(CC[NH+](C)Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1OC.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is BTQXVVDPWYTIBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O3S/c1-17(27)26(20-8-6-5-7-9-20)23-24-19(16-30-23)15-25(2)13-12-18-10-11-21(28-3)22(14-18)29-4/h5-11,14,16H,12-13,15H2,1-4H3/p+1.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 426.56 g/mol, XLogP of 3.10, 9 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-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 8681823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).