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

C21H24N4O4S — CID 91139014

IUPAC3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
SMILESCCc1ccnc(NC(=O)N(C)CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1
InChIInChI=1S/C21H24N4O4S/c1-3-14-8-9-22-18(13-14)23-20(27)25(2)10-11-29-16-6-4-15(5-7-16)12-17-19(26)24-21(28)30-17/h4-9,13,26H,3,10-12H2,1-2H3,(H,24,28)(H,22,23,27)
InChIKeyGKIIDCUHXKCCOL-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.23
Rot. Bonds8

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

3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea (PubChem CID 91139014) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
PubChem CID91139014
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea
SMILESCCc1ccnc(NC(=O)N(C)CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1
InChIInChI=1S/C21H24N4O4S/c1-3-14-8-9-22-18(13-14)23-20(27)25(2)10-11-29-16-6-4-15(5-7-16)12-17-19(26)24-21(28)30-17/h4-9,13,26H,3,10-12H2,1-2H3,(H,24,28)(H,22,23,27)
InChIKeyGKIIDCUHXKCCOL-UHFFFAOYSA-N
XLogP3.23
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-ethyl-2-pyridinyl)-3-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]urea
CID 91274410
1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea
CID 59411586
5-[(4-hexoxyphenyl)methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54287264
4-hydroxy-5-[[4-[2-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]ethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 57108917
5-[[4-[2-[(2-amino-6-chloropyrimidin-4-yl)-methylamino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90885167
5-[[4-[2-[1,3-benzoxazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 54223202
4-hydroxy-5-[[4-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]methyl]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 90913449
2-(4-butoxyphenyl)-N-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]propanamide
CID 91612828
N-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]pent-4-enamide
CID 91934546
4-hydroxy-5-[[4-(3-methylphenoxy)phenyl]methyl]-3H-1,3-thiazol-2-one
CID 91934058
[1-(5-ethyl-2-pyridinyl)-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] formate
CID 54567968
4-hydroxy-5-[[4-[2-(pyridin-2-ylmethylideneamino)oxyethoxy]phenyl]methyl]-3H-1,3-thiazol-2-one
CID 54066721

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
The IUPAC name of 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) is 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea.
What is the SMILES notation for 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
The canonical SMILES for 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea is CCc1ccnc(NC(=O)N(C)CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1.
What is the InChIKey of 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
The InChIKey is GKIIDCUHXKCCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-3-14-8-9-22-18(13-14)23-20(27)25(2)10-11-29-16-6-4-15(5-7-16)12-17-19(26)24-21(28)30-17/h4-9,13,26H,3,10-12H2,1-2H3,(H,24,28)(H,22,23,27).
What are the key properties of 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea?
3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea has a molecular weight of 428.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-pyridinyl)-1-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]-1-methylurea is sourced from PubChem (CID 91139014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).