1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea

C21H22FN3O3S2 — CID 78874834

IUPAC1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)s2)cc1F
InChIInChI=1S/C21H22FN3O3S2/c1-13-4-5-15(11-19(13)22)10-17-12-23-21(29-17)25-20(26)24-14(2)16-6-8-18(9-7-16)30(3,27)28/h4-9,11-12,14H,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyOYQZMYUOPPXLFR-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.47
Rot. Bonds6

About 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea

1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 78874834) has the molecular formula C21H22FN3O3S2 and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID78874834
Molecular FormulaC21H22FN3O3S2
Molecular Weight447.56 g/mol
Exact Mass447.11
IUPAC Name1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1ccc(Cc2cnc(NC(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)s2)cc1F
InChIInChI=1S/C21H22FN3O3S2/c1-13-4-5-15(11-19(13)22)10-17-12-23-21(29-17)25-20(26)24-14(2)16-6-8-18(9-7-16)30(3,27)28/h4-9,11-12,14H,10H2,1-3H3,(H2,23,24,25,26)
InChIKeyOYQZMYUOPPXLFR-UHFFFAOYSA-N
XLogP4.47
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 78874834) is 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea is Cc1ccc(Cc2cnc(NC(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)s2)cc1F.
What is the InChIKey of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is OYQZMYUOPPXLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S2/c1-13-4-5-15(11-19(13)22)10-17-12-23-21(29-17)25-20(26)24-14(2)16-6-8-18(9-7-16)30(3,27)28/h4-9,11-12,14H,10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 447.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 78874834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).