(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride

C16H19ClFN3O3 — CID 45271573

IUPAC(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride
SMILESOC(CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCC(F)CC1
InChIInChI=1S/C16H19ClFN3O3/c17-15(16-19-13-3-1-2-4-14(13)24-16)20-23-10-12(22)9-21-7-5-11(18)6-8-21/h1-4,11-12,22H,5-10H2/b20-15-
InChIKeyIJFZFLBSNJLVKK-HKWRFOASSA-N
MW355.80 g/mol
LogP2.54
Rot. Bonds6

About (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride

(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride (PubChem CID 45271573) has the molecular formula C16H19ClFN3O3 and a molecular weight of 355.80 g/mol. Its IUPAC name is (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride.

Molecular Properties

Compound Name(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride
PubChem CID45271573
Molecular FormulaC16H19ClFN3O3
Molecular Weight355.80 g/mol
Exact Mass355.11
IUPAC Name(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride
SMILESOC(CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCC(F)CC1
InChIInChI=1S/C16H19ClFN3O3/c17-15(16-19-13-3-1-2-4-14(13)24-16)20-23-10-12(22)9-21-7-5-11(18)6-8-21/h1-4,11-12,22H,5-10H2/b20-15-
InChIKeyIJFZFLBSNJLVKK-HKWRFOASSA-N
XLogP2.54
TPSA71.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(3-acetamido-2-hydroxypropoxy)-1,3-benzoxazole-2-carboximidoyl chloride
CID 45267339
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 46798047
methyl 4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzoate
CID 55470076
(2Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)thiophene-2-carboximidoyl chloride
CID 87474647
(2R)-1-[4-[(4-fluoropiperidin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97284083
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
CID 87879749
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
(1S)-2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(3-fluorophenyl)ethanol
CID 94380549
(2R)-1-[(Z)-[1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methylidene]amino]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29020476
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084
N'-(2-hydroxy-3-morpholin-4-ylpropoxy)-3,3-diphenylpropanimidamide;dihydrochloride
CID 20557062

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride?
The IUPAC name of (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride (CID 45271573) is (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride.
What is the SMILES notation for (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride?
The canonical SMILES for (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride is OC(CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCC(F)CC1.
What is the InChIKey of (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride?
The InChIKey is IJFZFLBSNJLVKK-HKWRFOASSA-N. The full InChI is InChI=1S/C16H19ClFN3O3/c17-15(16-19-13-3-1-2-4-14(13)24-16)20-23-10-12(22)9-21-7-5-11(18)6-8-21/h1-4,11-12,22H,5-10H2/b20-15-.
What are the key properties of (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride?
(2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride has a molecular weight of 355.80 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[3-(4-fluoropiperidin-1-yl)-2-hydroxypropoxy]-1,3-benzoxazole-2-carboximidoyl chloride is sourced from PubChem (CID 45271573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).