1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one

C23H23FN2O4S2 — CID 3758604

IUPAC1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
SMILESCC(=O)c1cc(F)ccc1OCC1CN(C(=O)CCSc2nc3ccccc3s2)CCO1
InChIInChI=1S/C23H23FN2O4S2/c1-15(27)18-12-16(24)6-7-20(18)30-14-17-13-26(9-10-29-17)22(28)8-11-31-23-25-19-4-2-3-5-21(19)32-23/h2-7,12,17H,8-11,13-14H2,1H3
InChIKeyFTWJSHSEQDACNS-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.43
Rot. Bonds8

About 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one

1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one (PubChem CID 3758604) has the molecular formula C23H23FN2O4S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
PubChem CID3758604
Molecular FormulaC23H23FN2O4S2
Molecular Weight474.58 g/mol
Exact Mass474.11
IUPAC Name1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
SMILESCC(=O)c1cc(F)ccc1OCC1CN(C(=O)CCSc2nc3ccccc3s2)CCO1
InChIInChI=1S/C23H23FN2O4S2/c1-15(27)18-12-16(24)6-7-20(18)30-14-17-13-26(9-10-29-17)22(28)8-11-31-23-25-19-4-2-3-5-21(19)32-23/h2-7,12,17H,8-11,13-14H2,1H3
InChIKeyFTWJSHSEQDACNS-UHFFFAOYSA-N
XLogP4.43
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
CID 3429619
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 74228782
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3601027
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-2-(4-methylphenyl)sulfonylethanone
CID 5154703
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 5128261
N-[[3-[2-[(2-acetyl-4-chlorophenoxy)methyl]morpholin-4-yl]-3-oxopropyl]sulfanylmethyl]acetamide
CID 3846118
1-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]-2-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 4993392
[(2R)-1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl] N-phenylcarbamate
CID 74224503
1-[2-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3447691
2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 3857212
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9077691

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one (CID 3758604) is 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one is CC(=O)c1cc(F)ccc1OCC1CN(C(=O)CCSc2nc3ccccc3s2)CCO1.
What is the InChIKey of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one?
The InChIKey is FTWJSHSEQDACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S2/c1-15(27)18-12-16(24)6-7-20(18)30-14-17-13-26(9-10-29-17)22(28)8-11-31-23-25-19-4-2-3-5-21(19)32-23/h2-7,12,17H,8-11,13-14H2,1H3.
What are the key properties of 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one?
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one has a molecular weight of 474.58 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 3758604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).