[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol

C19H22F3N3O3S — CID 58688790

IUPAC[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol
SMILESCCCc1c(OCCCN(C)c2ncc(CO)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H22F3N3O3S/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h6-7,10,26H,3-5,8-9,11H2,1-2H3
InChIKeyYGMNUTXSFIQXGE-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.65
Rot. Bonds9

About [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol

[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol (PubChem CID 58688790) has the molecular formula C19H22F3N3O3S and a molecular weight of 429.46 g/mol. Its IUPAC name is [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol
PubChem CID58688790
Molecular FormulaC19H22F3N3O3S
Molecular Weight429.46 g/mol
Exact Mass429.13
IUPAC Name[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol
SMILESCCCc1c(OCCCN(C)c2ncc(CO)s2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C19H22F3N3O3S/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h6-7,10,26H,3-5,8-9,11H2,1-2H3
InChIKeyYGMNUTXSFIQXGE-UHFFFAOYSA-N
XLogP4.65
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol (CID 58688790) is [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol is CCCc1c(OCCCN(C)c2ncc(CO)s2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?
The InChIKey is YGMNUTXSFIQXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3S/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18/h6-7,10,26H,3-5,8-9,11H2,1-2H3.
What are the key properties of [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol?
[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol has a molecular weight of 429.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 58688790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).