4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol

C17H21FN2OS — CID 111457010

IUPAC4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol
SMILESOCCCCN(Cc1csc(-c2ccc(F)cc2)n1)C1CC1
InChIInChI=1S/C17H21FN2OS/c18-14-5-3-13(4-6-14)17-19-15(12-22-17)11-20(16-7-8-16)9-1-2-10-21/h3-6,12,16,21H,1-2,7-11H2
InChIKeyDMJCLGDYSVDLTG-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.69
Rot. Bonds8

About 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol

4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol (PubChem CID 111457010) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol
PubChem CID111457010
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol
SMILESOCCCCN(Cc1csc(-c2ccc(F)cc2)n1)C1CC1
InChIInChI=1S/C17H21FN2OS/c18-14-5-3-13(4-6-14)17-19-15(12-22-17)11-20(16-7-8-16)9-1-2-10-21/h3-6,12,16,21H,1-2,7-11H2
InChIKeyDMJCLGDYSVDLTG-UHFFFAOYSA-N
XLogP3.69
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol?
The IUPAC name of 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol (CID 111457010) is 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol.
What is the SMILES notation for 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol?
The canonical SMILES for 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol is OCCCCN(Cc1csc(-c2ccc(F)cc2)n1)C1CC1.
What is the InChIKey of 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol?
The InChIKey is DMJCLGDYSVDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2OS/c18-14-5-3-13(4-6-14)17-19-15(12-22-17)11-20(16-7-8-16)9-1-2-10-21/h3-6,12,16,21H,1-2,7-11H2.
What are the key properties of 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol?
4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol has a molecular weight of 320.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]amino]butan-1-ol is sourced from PubChem (CID 111457010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).