[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C22H27N5O3S — CID 174600622

IUPAC[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2nc(COc3ccc(-n4ccnn4)cc3)cs2)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)21(28)30-26-11-8-16(9-12-26)20-24-17(15-31-20)14-29-19-6-4-18(5-7-19)27-13-10-23-25-27/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3
InChIKeyVHTYJBVAKQTTLJ-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.99
Rot. Bonds6

About [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174600622) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174600622
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2nc(COc3ccc(-n4ccnn4)cc3)cs2)CC1
InChIInChI=1S/C22H27N5O3S/c1-22(2,3)21(28)30-26-11-8-16(9-12-26)20-24-17(15-31-20)14-29-19-6-4-18(5-7-19)27-13-10-23-25-27/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3
InChIKeyVHTYJBVAKQTTLJ-UHFFFAOYSA-N
XLogP3.99
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174600622) is [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2nc(COc3ccc(-n4ccnn4)cc3)cs2)CC1.
What is the InChIKey of [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VHTYJBVAKQTTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2,3)21(28)30-26-11-8-16(9-12-26)20-24-17(15-31-20)14-29-19-6-4-18(5-7-19)27-13-10-23-25-27/h4-7,10,13,15-16H,8-9,11-12,14H2,1-3H3.
What are the key properties of [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 441.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174600622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).