3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one

C23H22N4O3S2 — CID 3429619

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
SMILESO=C(CCSc1nc2ccccc2s1)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C23H22N4O3S2/c28-21(9-12-31-23-26-19-7-3-4-8-20(19)32-23)27-10-11-29-16(13-27)14-30-22-17-5-1-2-6-18(17)24-15-25-22/h1-8,15-16H,9-14H2
InChIKeyJYWUMSQBDKFSGW-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.03
Rot. Bonds7

About 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one

3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one (PubChem CID 3429619) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
PubChem CID3429619
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one
SMILESO=C(CCSc1nc2ccccc2s1)N1CCOC(COc2ncnc3ccccc23)C1
InChIInChI=1S/C23H22N4O3S2/c28-21(9-12-31-23-26-19-7-3-4-8-20(19)32-23)27-10-11-29-16(13-27)14-30-22-17-5-1-2-6-18(17)24-15-25-22/h1-8,15-16H,9-14H2
InChIKeyJYWUMSQBDKFSGW-UHFFFAOYSA-N
XLogP4.03
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one with MolForge

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Related Compounds

1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(1,3-benzothiazol-2-ylsulfanyl)propan-1-one
CID 3758604
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(triazolo[4,5-b]pyridin-3-yloxymethyl)morpholin-4-yl]ethanone
CID 5128261
[5-(2-phenylethynyl)furan-2-yl]-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 5008151
4,6-dimethyl-5-[2-(quinazolin-4-yloxymethyl)morpholine-4-carbonyl]pyran-2-one
CID 74224302
3-(3-bromo-4-fluorophenyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]prop-2-en-1-one
CID 3855774
2-[(2R)-4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 124704903
2-[4-[4-(1,3-benzothiazol-2-yl)butanoyl]morpholin-2-yl]acetic acid
CID 119247708
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoyl]morpholin-2-yl]acetic acid
CID 119247998
(6-chloro-2H-chromen-3-yl)-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]methanone
CID 3800574
N-[(2-fluorophenyl)methyl]-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 5016399

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one (CID 3429619) is 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one is O=C(CCSc1nc2ccccc2s1)N1CCOC(COc2ncnc3ccccc23)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one?
The InChIKey is JYWUMSQBDKFSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c28-21(9-12-31-23-26-19-7-3-4-8-20(19)32-23)27-10-11-29-16(13-27)14-30-22-17-5-1-2-6-18(17)24-15-25-22/h1-8,15-16H,9-14H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one?
3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one has a molecular weight of 466.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-1-[2-(quinazolin-4-yloxymethyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 3429619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).