1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C20H21FN4O2S — CID 24896165

IUPAC1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1F
InChIInChI=1S/C20H21FN4O2S/c1-2-3-4-10-27-18-8-7-15(11-16(18)21)25(19(22)26)20-24-17(13-28-20)14-6-5-9-23-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,22,26)
InChIKeySRDHVNLUJWGSQV-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.13
Rot. Bonds8

About 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24896165) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24896165
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1F
InChIInChI=1S/C20H21FN4O2S/c1-2-3-4-10-27-18-8-7-15(11-16(18)21)25(19(22)26)20-24-17(13-28-20)14-6-5-9-23-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,22,26)
InChIKeySRDHVNLUJWGSQV-UHFFFAOYSA-N
XLogP5.13
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24896165) is 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is SRDHVNLUJWGSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-2-3-4-10-27-18-8-7-15(11-16(18)21)25(19(22)26)20-24-17(13-28-20)14-6-5-9-23-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,22,26).
What are the key properties of 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 400.48 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pentoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24896165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).