diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride

C14H21ClN2O2S — CID 26779

IUPACdiethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride
SMILESCC[NH+](CC)CCSc1nc2cc(OC)ccc2o1.[Cl-]
InChIInChI=1S/C14H20N2O2S.ClH/c1-4-16(5-2)8-9-19-14-15-12-10-11(17-3)6-7-13(12)18-14;/h6-7,10H,4-5,8-9H2,1-3H3;1H
InChIKeyAHTAZABEWVYNSY-UHFFFAOYSA-N
MW316.85 g/mol
LogP-1.14
Rot. Bonds7

About diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride

diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride (PubChem CID 26779) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride
PubChem CID26779
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC Namediethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride
SMILESCC[NH+](CC)CCSc1nc2cc(OC)ccc2o1.[Cl-]
InChIInChI=1S/C14H20N2O2S.ClH/c1-4-16(5-2)8-9-19-14-15-12-10-11(17-3)6-7-13(12)18-14;/h6-7,10H,4-5,8-9H2,1-3H3;1H
InChIKeyAHTAZABEWVYNSY-UHFFFAOYSA-N
XLogP-1.14
TPSA39.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methoxy-1,3-benzoxazol-2-amine
CID 46387
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfanyl-1H-pyridin-2-one
CID 454432
3-(1,3-benzoxazol-2-ylmethylamino)-5-ethylsulfanyl-6-methyl-1H-pyridin-2-one
CID 454433
2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile
CID 2819294
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949386
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzoxazole
CID 24949534
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzoxazole
CID 24949535
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethan-1-one
CID 774032
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 3653012
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-(2-phenoxyethyl)acetamide
CID 555537

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride?
The IUPAC name of diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride (CID 26779) is diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride.
What is the SMILES notation for diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride?
The canonical SMILES for diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride is CC[NH+](CC)CCSc1nc2cc(OC)ccc2o1.[Cl-].
What is the InChIKey of diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride?
The InChIKey is AHTAZABEWVYNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S.ClH/c1-4-16(5-2)8-9-19-14-15-12-10-11(17-3)6-7-13(12)18-14;/h6-7,10H,4-5,8-9H2,1-3H3;1H.
What are the key properties of diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride?
diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride has a molecular weight of 316.85 g/mol, XLogP of -1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(5-methoxy-1,3-benzoxazol-2-yl)sulfanyl]ethyl]azanium chloride is sourced from PubChem (CID 26779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).