4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine

C21H26N4O4S2 — CID 10004550

IUPAC4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine
SMILESCc1nc(Cc2ccn[nH]2)sc1-c1ccc(S(C)(=O)=O)c(OCCN2CCOCC2)c1
InChIInChI=1S/C21H26N4O4S2/c1-15-21(30-20(23-15)14-17-5-6-22-24-17)16-3-4-19(31(2,26)27)18(13-16)29-12-9-25-7-10-28-11-8-25/h3-6,13H,7-12,14H2,1-2H3,(H,22,24)
InChIKeyNWBYMRFBYXRBLB-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.55
Rot. Bonds8

About 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine

4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine (PubChem CID 10004550) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine
PubChem CID10004550
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC Name4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine
SMILESCc1nc(Cc2ccn[nH]2)sc1-c1ccc(S(C)(=O)=O)c(OCCN2CCOCC2)c1
InChIInChI=1S/C21H26N4O4S2/c1-15-21(30-20(23-15)14-17-5-6-22-24-17)16-3-4-19(31(2,26)27)18(13-16)29-12-9-25-7-10-28-11-8-25/h3-6,13H,7-12,14H2,1-2H3,(H,22,24)
InChIKeyNWBYMRFBYXRBLB-UHFFFAOYSA-N
XLogP2.55
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20992642
tert-butyl-[[4-[3-methylsulfonyl-4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-2-yl]methyl]carbamic acid
CID 146452193
1-[2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-5-methyl-1,3-thiazol-4-yl]ethanone
CID 130206237
4-[3-(1H-pyrazol-5-yl)propyl]morpholine
CID 67651050
4-methyl-2-[2-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-1,3-thiazole-5-carboxylic acid
CID 22682033
4-[2-[3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]pyrazol-1-yl]ethyl]morpholine
CID 29022638
5-(5-methyl-1H-pyrazol-3-yl)-N-(2-morpholin-4-ylethyl)thiophene-2-sulfonamide
CID 20947489
4-[2-(2,3,5-trimethylphenoxy)ethyl]morpholine
CID 868362
4-[2-[[5-(4-methylphenyl)-2-pyridinyl]oxy]ethyl]morpholine
CID 126471082
1-(1-methoxypropan-2-yl)-3-(3-morpholin-4-ylpropyl)-2-(1H-pyrazol-5-ylmethyl)guanidine
CID 71876056
formic acid;4-[2-[6-(3-methylsulfonylphenyl)naphthalen-2-yl]oxyethyl]morpholine
CID 172911293
4-[2-(5-phenyl-2-propan-2-ylphenoxy)ethyl]morpholine
CID 146386321

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine (CID 10004550) is 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine is Cc1nc(Cc2ccn[nH]2)sc1-c1ccc(S(C)(=O)=O)c(OCCN2CCOCC2)c1.
What is the InChIKey of 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine?
The InChIKey is NWBYMRFBYXRBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-15-21(30-20(23-15)14-17-5-6-22-24-17)16-3-4-19(31(2,26)27)18(13-16)29-12-9-25-7-10-28-11-8-25/h3-6,13H,7-12,14H2,1-2H3,(H,22,24).
What are the key properties of 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine?
4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine has a molecular weight of 462.60 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[4-methyl-2-(1H-pyrazol-5-ylmethyl)-1,3-thiazol-5-yl]-2-methylsulfonylphenoxy]ethyl]morpholine is sourced from PubChem (CID 10004550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).