4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate

C24H35FN2O2S — CID 123318384

IUPAC4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESCCCCC(CCC)C(CC)OC(=O)NC(C)(C)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H35FN2O2S/c1-6-9-11-17(10-7-2)20(8-3)29-23(28)27-24(4,5)21-16-30-22(26-21)18-12-14-19(25)15-13-18/h12-17,20H,6-11H2,1-5H3,(H,27,28)
InChIKeyCLYHVDMIEGQDTH-UHFFFAOYSA-N
MW434.62 g/mol
LogP7.30
Rot. Bonds11

About 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate

4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate (PubChem CID 123318384) has the molecular formula C24H35FN2O2S and a molecular weight of 434.62 g/mol. Its IUPAC name is 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Name4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
PubChem CID123318384
Molecular FormulaC24H35FN2O2S
Molecular Weight434.62 g/mol
Exact Mass434.24
IUPAC Name4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
SMILESCCCCC(CCC)C(CC)OC(=O)NC(C)(C)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H35FN2O2S/c1-6-9-11-17(10-7-2)20(8-3)29-23(28)27-24(4,5)21-16-30-22(26-21)18-12-14-19(25)15-13-18/h12-17,20H,6-11H2,1-5H3,(H,27,28)
InChIKeyCLYHVDMIEGQDTH-UHFFFAOYSA-N
XLogP7.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The IUPAC name of 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate (CID 123318384) is 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The canonical SMILES for 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate is CCCCC(CCC)C(CC)OC(=O)NC(C)(C)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate?
The InChIKey is CLYHVDMIEGQDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O2S/c1-6-9-11-17(10-7-2)20(8-3)29-23(28)27-24(4,5)21-16-30-22(26-21)18-12-14-19(25)15-13-18/h12-17,20H,6-11H2,1-5H3,(H,27,28).
What are the key properties of 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate?
4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate has a molecular weight of 434.62 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyloctan-3-yl N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 123318384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).