4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol

C22H25ClN4O2S — CID 127252163

IUPAC4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
SMILESCc1nc(C2(O)CCCN(c3cnccn3)CC2)sc1CCOc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O2S/c1-16-19(7-14-29-18-5-3-17(23)4-6-18)30-21(26-16)22(28)8-2-12-27(13-9-22)20-15-24-10-11-25-20/h3-6,10-11,15,28H,2,7-9,12-14H2,1H3
InChIKeyNSHITBPNEGIIAO-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.39
Rot. Bonds6

About 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol

4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol (PubChem CID 127252163) has the molecular formula C22H25ClN4O2S and a molecular weight of 444.99 g/mol. Its IUPAC name is 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
PubChem CID127252163
Molecular FormulaC22H25ClN4O2S
Molecular Weight444.99 g/mol
Exact Mass444.14
IUPAC Name4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol
SMILESCc1nc(C2(O)CCCN(c3cnccn3)CC2)sc1CCOc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O2S/c1-16-19(7-14-29-18-5-3-17(23)4-6-18)30-21(26-16)22(28)8-2-12-27(13-9-22)20-15-24-10-11-25-20/h3-6,10-11,15,28H,2,7-9,12-14H2,1H3
InChIKeyNSHITBPNEGIIAO-UHFFFAOYSA-N
XLogP4.39
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol?
The IUPAC name of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol (CID 127252163) is 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol.
What is the SMILES notation for 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol?
The canonical SMILES for 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol is Cc1nc(C2(O)CCCN(c3cnccn3)CC2)sc1CCOc1ccc(Cl)cc1.
What is the InChIKey of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol?
The InChIKey is NSHITBPNEGIIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2S/c1-16-19(7-14-29-18-5-3-17(23)4-6-18)30-21(26-16)22(28)8-2-12-27(13-9-22)20-15-24-10-11-25-20/h3-6,10-11,15,28H,2,7-9,12-14H2,1H3.
What are the key properties of 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol?
4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol has a molecular weight of 444.99 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chlorophenoxy)ethyl]-4-methyl-1,3-thiazol-2-yl]-1-pyrazin-2-ylazepan-4-ol is sourced from PubChem (CID 127252163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).