1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea

C20H18F2N4OS — CID 146095750

IUPAC1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
SMILESCc1nc(F)ccc1NC(=O)NC1CCCc2sc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C20H18F2N4OS/c1-11-14(9-10-17(22)23-11)24-20(27)25-15-3-2-4-16-18(15)26-19(28-16)12-5-7-13(21)8-6-12/h5-10,15H,2-4H2,1H3,(H2,24,25,27)
InChIKeyXDFOSJLPRLTQAN-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.99
Rot. Bonds3

About 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea

1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea (PubChem CID 146095750) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea.

Molecular Properties

Compound Name1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
PubChem CID146095750
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea
SMILESCc1nc(F)ccc1NC(=O)NC1CCCc2sc(-c3ccc(F)cc3)nc21
InChIInChI=1S/C20H18F2N4OS/c1-11-14(9-10-17(22)23-11)24-20(27)25-15-3-2-4-16-18(15)26-19(28-16)12-5-7-13(21)8-6-12/h5-10,15H,2-4H2,1H3,(H2,24,25,27)
InChIKeyXDFOSJLPRLTQAN-UHFFFAOYSA-N
XLogP4.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea?
The IUPAC name of 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea (CID 146095750) is 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea.
What is the SMILES notation for 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea?
The canonical SMILES for 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea is Cc1nc(F)ccc1NC(=O)NC1CCCc2sc(-c3ccc(F)cc3)nc21.
What is the InChIKey of 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea?
The InChIKey is XDFOSJLPRLTQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-11-14(9-10-17(22)23-11)24-20(27)25-15-3-2-4-16-18(15)26-19(28-16)12-5-7-13(21)8-6-12/h5-10,15H,2-4H2,1H3,(H2,24,25,27).
What are the key properties of 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea?
1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea has a molecular weight of 400.45 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-methyl-3-pyridinyl)-3-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]urea is sourced from PubChem (CID 146095750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).