1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea

C17H23ClF2N4O2SSi — CID 156697139

IUPAC1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea
SMILESCC(C)(C)[Si](C)(C)OCc1cnc(Cl)cc1NC(=O)Nc1cc(C(F)F)ns1
InChIInChI=1S/C17H23ClF2N4O2SSi/c1-17(2,3)28(4,5)26-9-10-8-21-13(18)6-11(10)22-16(25)23-14-7-12(15(19)20)24-27-14/h6-8,15H,9H2,1-5H3,(H2,21,22,23,25)
InChIKeyQCFOILILEOPBMJ-UHFFFAOYSA-N
MW449.00 g/mol
LogP6.29
Rot. Bonds6

About 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea

1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea (PubChem CID 156697139) has the molecular formula C17H23ClF2N4O2SSi and a molecular weight of 449.00 g/mol. Its IUPAC name is 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea.

Molecular Properties

Compound Name1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea
PubChem CID156697139
Molecular FormulaC17H23ClF2N4O2SSi
Molecular Weight449.00 g/mol
Exact Mass448.10
IUPAC Name1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea
SMILESCC(C)(C)[Si](C)(C)OCc1cnc(Cl)cc1NC(=O)Nc1cc(C(F)F)ns1
InChIInChI=1S/C17H23ClF2N4O2SSi/c1-17(2,3)28(4,5)26-9-10-8-21-13(18)6-11(10)22-16(25)23-14-7-12(15(19)20)24-27-14/h6-8,15H,9H2,1-5H3,(H2,21,22,23,25)
InChIKeyQCFOILILEOPBMJ-UHFFFAOYSA-N
XLogP6.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.00
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
The IUPAC name of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea (CID 156697139) is 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea.
What is the SMILES notation for 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
The canonical SMILES for 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea is CC(C)(C)[Si](C)(C)OCc1cnc(Cl)cc1NC(=O)Nc1cc(C(F)F)ns1.
What is the InChIKey of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
The InChIKey is QCFOILILEOPBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2N4O2SSi/c1-17(2,3)28(4,5)26-9-10-8-21-13(18)6-11(10)22-16(25)23-14-7-12(15(19)20)24-27-14/h6-8,15H,9H2,1-5H3,(H2,21,22,23,25).
What are the key properties of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea?
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea has a molecular weight of 449.00 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-4-pyridinyl]-3-[3-(difluoromethyl)-1,2-thiazol-5-yl]urea is sourced from PubChem (CID 156697139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).