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

C18H17FN4O3S2 — CID 86598420

IUPAC1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea
SMILESCc1nc(NC(=O)NCc2ccccn2)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H17FN4O3S2/c1-11-16(12-6-7-15(14(19)9-12)28(2,25)26)27-18(22-11)23-17(24)21-10-13-5-3-4-8-20-13/h3-9H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyMXQBLXCKVQFXRP-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.38
Rot. Bonds5

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

1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 86598420) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea
PubChem CID86598420
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea
SMILESCc1nc(NC(=O)NCc2ccccn2)sc1-c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H17FN4O3S2/c1-11-16(12-6-7-15(14(19)9-12)28(2,25)26)27-18(22-11)23-17(24)21-10-13-5-3-4-8-20-13/h3-9H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyMXQBLXCKVQFXRP-UHFFFAOYSA-N
XLogP3.38
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(5-benzenesulphonamido-6-chloropyridin-3-yl)-4-methylthiazol-2-yl]acetamide
CID 11541283
2-(4-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 2660463
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylpyridin-2-amine
CID 973062
N'-(4-phenyl-1,3-thiazol-2-yl)-N-(pyridin-3-ylmethyl)oxamide
CID 1963296
1-(2,4-Difluorophenyl)-3-[4-(2-pyridinyl)-2-thiazolyl]urea
CID 4799115
1-Phenethyl-3-[4-(4-pyridyl)thiazol-2-yl]urea
CID 482056
4-piperidin-1-ylsulfonyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 2660503
Benzyl-{4-[2-(4-methanesulfonyl-phenyl)-4-m-tolyl-thiazol-5-yl]-pyridin-2-yl}-amine
CID 10142340
N-[4-[4-(3-Methylphenyl)-2-(4-methylsulfonylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]-N-(2-phenylethyl)amine
CID 10165183
2-fluoro-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]benzenesulfonamide
CID 20647096
N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]ethanesulfonamide
CID 20647122
3-(4-fluorobenzenesulfonyl)-N-[4-(pyridin-2-yl)-1,3-thiazol-2-yl]propanamide
CID 22581373

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea (CID 86598420) is 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea is Cc1nc(NC(=O)NCc2ccccn2)sc1-c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is MXQBLXCKVQFXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-11-16(12-6-7-15(14(19)9-12)28(2,25)26)27-18(22-11)23-17(24)21-10-13-5-3-4-8-20-13/h3-9H,10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea?
1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 420.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluoro-4-methylsulfonylphenyl)-4-methyl-1,3-thiazol-2-yl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 86598420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).