benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate

C26H30N4O3S — CID 135143095

IUPACbenzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
SMILESCCn1nnc2c(C)c(C(c3nc(CO)c(C)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C26H30N4O3S/c1-6-30-21-13-12-19(16(2)23(21)28-29-30)22(24-27-20(14-31)17(3)34-24)26(4,5)25(32)33-15-18-10-8-7-9-11-18/h7-13,22,31H,6,14-15H2,1-5H3
InChIKeyVHKZXCCPLDHUNG-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.92
Rot. Bonds8

About benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate

benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate (PubChem CID 135143095) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
PubChem CID135143095
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Namebenzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
SMILESCCn1nnc2c(C)c(C(c3nc(CO)c(C)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21
InChIInChI=1S/C26H30N4O3S/c1-6-30-21-13-12-19(16(2)23(21)28-29-30)22(24-27-20(14-31)17(3)34-24)26(4,5)25(32)33-15-18-10-8-7-9-11-18/h7-13,22,31H,6,14-15H2,1-5H3
InChIKeyVHKZXCCPLDHUNG-UHFFFAOYSA-N
XLogP4.92
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
CID 135124548
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[[(4S)-4-ethyl-8-methyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 146408249
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]-2,2-dimethylpropanoate
CID 135142825
benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135143481
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135124627
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
3-[4-[[4-ethyl-1,1-dihydroxy-8-(trifluoromethyl)-4,5-dihydro-3H-1λ4,2-benzothiazepin-2-yl]methyl]-5-methyl-1,3-thiazol-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403367
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
CID 135124505
benzyl (3S)-3-[5-chloro-4-[[(4S)-4,8-dimethyl-1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 159736903
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methylthiophen-2-yl]propanoic acid
CID 135124604

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate (CID 135143095) is benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate is CCn1nnc2c(C)c(C(c3nc(CO)c(C)s3)C(C)(C)C(=O)OCc3ccccc3)ccc21.
What is the InChIKey of benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate?
The InChIKey is VHKZXCCPLDHUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-6-30-21-13-12-19(16(2)23(21)28-29-30)22(24-27-20(14-31)17(3)34-24)26(4,5)25(32)33-15-18-10-8-7-9-11-18/h7-13,22,31H,6,14-15H2,1-5H3.
What are the key properties of benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate?
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 478.62 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 135143095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).