1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

C21H21F3N4O2S — CID 24895921

IUPAC1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2S/c1-2-3-4-10-30-18-8-7-15(11-16(18)21(22,23)24)28(19(25)29)20-27-17(13-31-20)14-6-5-9-26-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,25,29)
InChIKeyNDWXDDSCFMMNAH-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.01
Rot. Bonds8

About 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea

1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (PubChem CID 24895921) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
PubChem CID24895921
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
SMILESCCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2S/c1-2-3-4-10-30-18-8-7-15(11-16(18)21(22,23)24)28(19(25)29)20-27-17(13-31-20)14-6-5-9-26-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,25,29)
InChIKeyNDWXDDSCFMMNAH-UHFFFAOYSA-N
XLogP6.01
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.01
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-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea (CID 24895921) is 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is CCCCCOc1ccc(N(C(N)=O)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
The InChIKey is NDWXDDSCFMMNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-2-3-4-10-30-18-8-7-15(11-16(18)21(22,23)24)28(19(25)29)20-27-17(13-31-20)14-6-5-9-26-12-14/h5-9,11-13H,2-4,10H2,1H3,(H2,25,29).
What are the key properties of 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea?
1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea has a molecular weight of 450.49 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-pentoxy-3-(trifluoromethyl)phenyl]-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 24895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).