1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea

C17H15FN4O3S2 — CID 25206622

IUPAC1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1nc(CS(=O)(=O)c2cccnc2)cs1
InChIInChI=1S/C17H15FN4O3S2/c18-13-4-1-3-12(7-13)8-20-16(23)22-17-21-14(10-26-17)11-27(24,25)15-5-2-6-19-9-15/h1-7,9-10H,8,11H2,(H2,20,21,22,23)
InChIKeyXYHLBTDWPLIDPC-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.97
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea

1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 25206622) has the molecular formula C17H15FN4O3S2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID25206622
Molecular FormulaC17H15FN4O3S2
Molecular Weight406.46 g/mol
Exact Mass406.06
IUPAC Name1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(NCc1cccc(F)c1)Nc1nc(CS(=O)(=O)c2cccnc2)cs1
InChIInChI=1S/C17H15FN4O3S2/c18-13-4-1-3-12(7-13)8-20-16(23)22-17-21-14(10-26-17)11-27(24,25)15-5-2-6-19-9-15/h1-7,9-10H,8,11H2,(H2,20,21,22,23)
InChIKeyXYHLBTDWPLIDPC-UHFFFAOYSA-N
XLogP2.97
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
7-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 9996476
6-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10359005
5-Fluoro-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10381720
3-[4-(Pyridin-4-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10403012
3-[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10425386
N-(4-Fluorophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine
CID 667583
(4-(4-Fluorophenyl)(2,5-thiazolyl))-2-pyridylamine
CID 1092430
(E)-3-phenyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 5829079
1-Phenyl-3-(4-pyridin-2-yl-thiazol-2-yl)-urea
CID 10590030
2-(4-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 2660463

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea (CID 25206622) is 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea is O=C(NCc1cccc(F)c1)Nc1nc(CS(=O)(=O)c2cccnc2)cs1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is XYHLBTDWPLIDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S2/c18-13-4-1-3-12(7-13)8-20-16(23)22-17-21-14(10-26-17)11-27(24,25)15-5-2-6-19-9-15/h1-7,9-10H,8,11H2,(H2,20,21,22,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea?
1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 406.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-[4-(pyridin-3-ylsulfonylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 25206622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).