(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

C17H20N2O3S — CID 95233220

IUPAC(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESCOC1CCN(C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)CC1
InChIInChI=1S/C17H20N2O3S/c1-22-12-7-10-18(11-8-12)16(21)17-9-6-15(20)19(17)13-4-2-3-5-14(13)23-17/h2-5,12H,6-11H2,1H3/t17-/m0/s1
InChIKeyWROPFWYKVXHODN-KRWDZBQOSA-N
MW332.42 g/mol
LogP2.25
Rot. Bonds2

About (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one

(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (PubChem CID 95233220) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.

Molecular Properties

Compound Name(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
PubChem CID95233220
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
SMILESCOC1CCN(C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)CC1
InChIInChI=1S/C17H20N2O3S/c1-22-12-7-10-18(11-8-12)16(21)17-9-6-15(20)19(17)13-4-2-3-5-14(13)23-17/h2-5,12H,6-11H2,1H3/t17-/m0/s1
InChIKeyWROPFWYKVXHODN-KRWDZBQOSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)piperidine-4-carboxylic acid
CID 120528243
(3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2088768
(3aS)-3a-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one
CID 27698924
N,N-diethyl-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 56684905
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
[(1S)-1-(2-chlorophenyl)ethyl] (3aR)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 41409669
1-(2-chlorophenyl)ethyl 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 17392649
(3-fluorophenyl) 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 16573724
[2-(methylcarbamoylamino)-2-oxoethyl] (3aS)-1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 2642767
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxylate
CID 42900301
7-[(1-oxo-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbonyl)amino]heptanoic acid
CID 120524064
1-oxo-N',N'-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carbohydrazide
CID 16573763

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The IUPAC name of (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one (CID 95233220) is (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one.
What is the SMILES notation for (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The canonical SMILES for (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is COC1CCN(C(=O)[C@@]23CCC(=O)N2c2ccccc2S3)CC1.
What is the InChIKey of (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
The InChIKey is WROPFWYKVXHODN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-22-12-7-10-18(11-8-12)16(21)17-9-6-15(20)19(17)13-4-2-3-5-14(13)23-17/h2-5,12H,6-11H2,1H3/t17-/m0/s1.
What are the key properties of (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one?
(3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one has a molecular weight of 332.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-(4-methoxypiperidine-1-carbonyl)-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazol-1-one is sourced from PubChem (CID 95233220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).