ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

C24H30N8O4S2 — CID 51347382

IUPACethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCCS(=O)(=O)O.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H24N8OS.C2H6O3S/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-2-6(3,4)5/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyDXTWCUCNBRWLPN-UHFFFAOYSA-N
MW558.69 g/mol
LogP3.33
Rot. Bonds8

About ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 51347382) has the molecular formula C24H30N8O4S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Nameethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID51347382
Molecular FormulaC24H30N8O4S2
Molecular Weight558.69 g/mol
Exact Mass558.18
IUPAC Nameethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESCCS(=O)(=O)O.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIInChI=1S/C22H24N8OS.C2H6O3S/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-2-6(3,4)5/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyDXTWCUCNBRWLPN-UHFFFAOYSA-N
XLogP3.33
TPSA149.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The IUPAC name of ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 51347382) is ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is CCS(=O)(=O)O.CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.
What is the InChIKey of ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
The InChIKey is DXTWCUCNBRWLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS.C2H6O3S/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-2-6(3,4)5/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?
ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 558.69 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 51347382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).