1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one

C24H30FN3O2S — CID 158687403

IUPAC1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one
SMILESCC(C)(C)n1ncc(C2=NC(C(=O)CCC3CCOCC3)CS2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O2S/c1-24(2,3)28-22(17-5-7-18(25)8-6-17)19(14-26-28)23-27-20(15-31-23)21(29)9-4-16-10-12-30-13-11-16/h5-8,14,16,20H,4,9-13,15H2,1-3H3
InChIKeyIFXJVLRIHJQVIB-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.08
Rot. Bonds6

About 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one

1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one (PubChem CID 158687403) has the molecular formula C24H30FN3O2S and a molecular weight of 443.59 g/mol. Its IUPAC name is 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one
PubChem CID158687403
Molecular FormulaC24H30FN3O2S
Molecular Weight443.59 g/mol
Exact Mass443.20
IUPAC Name1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one
SMILESCC(C)(C)n1ncc(C2=NC(C(=O)CCC3CCOCC3)CS2)c1-c1ccc(F)cc1
InChIInChI=1S/C24H30FN3O2S/c1-24(2,3)28-22(17-5-7-18(25)8-6-17)19(14-26-28)23-27-20(15-31-23)21(29)9-4-16-10-12-30-13-11-16/h5-8,14,16,20H,4,9-13,15H2,1-3H3
InChIKeyIFXJVLRIHJQVIB-UHFFFAOYSA-N
XLogP5.08
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one (CID 158687403) is 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one is CC(C)(C)n1ncc(C2=NC(C(=O)CCC3CCOCC3)CS2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one?
The InChIKey is IFXJVLRIHJQVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2S/c1-24(2,3)28-22(17-5-7-18(25)8-6-17)19(14-26-28)23-27-20(15-31-23)21(29)9-4-16-10-12-30-13-11-16/h5-8,14,16,20H,4,9-13,15H2,1-3H3.
What are the key properties of 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one?
1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one has a molecular weight of 443.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-3-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 158687403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).