1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea

C20H17F2N3O2S — CID 177198716

IUPAC1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea
SMILESO=C(Nc1ncc(Oc2cccc(F)c2)s1)N(CC1CC1)c1cccc(F)c1
InChIInChI=1S/C20H17F2N3O2S/c21-14-3-1-5-16(9-14)25(12-13-7-8-13)20(26)24-19-23-11-18(28-19)27-17-6-2-4-15(22)10-17/h1-6,9-11,13H,7-8,12H2,(H,23,24,26)
InChIKeyKFARSFZBWWUTHC-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.66
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea

1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea (PubChem CID 177198716) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea
PubChem CID177198716
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea
SMILESO=C(Nc1ncc(Oc2cccc(F)c2)s1)N(CC1CC1)c1cccc(F)c1
InChIInChI=1S/C20H17F2N3O2S/c21-14-3-1-5-16(9-14)25(12-13-7-8-13)20(26)24-19-23-11-18(28-19)27-17-6-2-4-15(22)10-17/h1-6,9-11,13H,7-8,12H2,(H,23,24,26)
InChIKeyKFARSFZBWWUTHC-UHFFFAOYSA-N
XLogP5.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea (CID 177198716) is 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea is O=C(Nc1ncc(Oc2cccc(F)c2)s1)N(CC1CC1)c1cccc(F)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea?
The InChIKey is KFARSFZBWWUTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c21-14-3-1-5-16(9-14)25(12-13-7-8-13)20(26)24-19-23-11-18(28-19)27-17-6-2-4-15(22)10-17/h1-6,9-11,13H,7-8,12H2,(H,23,24,26).
What are the key properties of 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea?
1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea has a molecular weight of 401.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[5-(3-fluorophenoxy)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)urea is sourced from PubChem (CID 177198716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).