(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide

C21H21N3O3S — CID 129366387

IUPAC(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S/c25-21(22-12-14-13-26-17-8-2-3-9-18(17)27-14)24-11-5-7-16(24)20-23-15-6-1-4-10-19(15)28-20/h1-4,6,8-10,14,16H,5,7,11-13H2,(H,22,25)/t14-,16+/m1/s1
InChIKeyYBXZNRMPQPCHAH-ZBFHGGJFSA-N
MW395.48 g/mol
LogP3.98
Rot. Bonds3

About (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide

(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 129366387) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID129366387
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1COc2ccccc2O1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H21N3O3S/c25-21(22-12-14-13-26-17-8-2-3-9-18(17)27-14)24-11-5-7-16(24)20-23-15-6-1-4-10-19(15)28-20/h1-4,6,8-10,14,16H,5,7,11-13H2,(H,22,25)/t14-,16+/m1/s1
InChIKeyYBXZNRMPQPCHAH-ZBFHGGJFSA-N
XLogP3.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42904629
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 124787727
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 94124246
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 55684138
2-(1,3-benzothiazol-2-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 53497837
2-(1,3-benzothiazol-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 87000038
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 30623164
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide (CID 129366387) is (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide is O=C(NC[C@@H]1COc2ccccc2O1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is YBXZNRMPQPCHAH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21(22-12-14-13-26-17-8-2-3-9-18(17)27-14)24-11-5-7-16(24)20-23-15-6-1-4-10-19(15)28-20/h1-4,6,8-10,14,16H,5,7,11-13H2,(H,22,25)/t14-,16+/m1/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide?
(2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 129366387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).