1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea

C20H22N4O4S — CID 91274410

IUPAC1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
SMILESCCc1ccnc(NC(=O)NCCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1
InChIInChI=1S/C20H22N4O4S/c1-2-13-7-8-21-17(12-13)23-19(26)22-9-10-28-15-5-3-14(4-6-15)11-16-18(25)24-20(27)29-16/h3-8,12,25H,2,9-11H2,1H3,(H,24,27)(H2,21,22,23,26)
InChIKeyOXSUDOQEMOEMBC-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.89
Rot. Bonds8

About 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea

1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea (PubChem CID 91274410) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
PubChem CID91274410
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
SMILESCCc1ccnc(NC(=O)NCCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1
InChIInChI=1S/C20H22N4O4S/c1-2-13-7-8-21-17(12-13)23-19(26)22-9-10-28-15-5-3-14(4-6-15)11-16-18(25)24-20(27)29-16/h3-8,12,25H,2,9-11H2,1H3,(H,24,27)(H2,21,22,23,26)
InChIKeyOXSUDOQEMOEMBC-UHFFFAOYSA-N
XLogP2.89
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea with MolForge

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Related Compounds

3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
CID 91139014
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
N-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]pent-4-enamide
CID 91934546
1-[2-(4-ethylphenoxy)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 112972181
1-(4-ethylphenyl)-3-[2-(4-fluorophenoxy)ethyl]urea
CID 112970481
[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] acetate
CID 123652058
2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide
CID 91612828
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
CID 123651581
5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 57144439
1-(4-bromo-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887175
1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea
CID 59411586
[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate
CID 54567968

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea?
The IUPAC name of 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea (CID 91274410) is 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea.
What is the SMILES notation for 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea?
The canonical SMILES for 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea is CCc1ccnc(NC(=O)NCCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1.
What is the InChIKey of 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea?
The InChIKey is OXSUDOQEMOEMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-2-13-7-8-21-17(12-13)23-19(26)22-9-10-28-15-5-3-14(4-6-15)11-16-18(25)24-20(27)29-16/h3-8,12,25H,2,9-11H2,1H3,(H,24,27)(H2,21,22,23,26).
What are the key properties of 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea?
1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea has a molecular weight of 414.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea is sourced from PubChem (CID 91274410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).