(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one

C18H27N3O2S — CID 95349308

IUPAC(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
SMILESCOCCN1CCN([C@H](C)C(=O)N2CCSc3ccccc32)CC1
InChIInChI=1S/C18H27N3O2S/c1-15(20-9-7-19(8-10-20)11-13-23-2)18(22)21-12-14-24-17-6-4-3-5-16(17)21/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1
InChIKeyPYPBNBCHVTYRON-OAHLLOKOSA-N
MW349.50 g/mol
LogP1.78
Rot. Bonds5

About (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one

(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one (PubChem CID 95349308) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
PubChem CID95349308
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
SMILESCOCCN1CCN([C@H](C)C(=O)N2CCSc3ccccc32)CC1
InChIInChI=1S/C18H27N3O2S/c1-15(20-9-7-19(8-10-20)11-13-23-2)18(22)21-12-14-24-17-6-4-3-5-16(17)21/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1
InChIKeyPYPBNBCHVTYRON-OAHLLOKOSA-N
XLogP1.78
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-5-methoxypentan-1-one
CID 81089168
2-(4-cyclohexyloxypiperidin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 86873895
4-[(2R)-2-[4-(2-methoxyethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 95309206
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(furan-3-carbonyl)piperazin-1-yl]propan-1-one
CID 86928371
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79202862
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 9357373
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 110713052
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119919695
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-phenoxyethyl)piperazin-1-yl]butane-1,4-dione
CID 56559959
2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-phenylpropyl)propanamide
CID 56809559
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
2-[4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 62309673

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one (CID 95349308) is (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one is COCCN1CCN([C@H](C)C(=O)N2CCSc3ccccc32)CC1.
What is the InChIKey of (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?
The InChIKey is PYPBNBCHVTYRON-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-15(20-9-7-19(8-10-20)11-13-23-2)18(22)21-12-14-24-17-6-4-3-5-16(17)21/h3-6,15H,7-14H2,1-2H3/t15-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one?
(2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one has a molecular weight of 349.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 95349308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).