1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

C20H24N2O3S — CID 141371435

IUPAC1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCc2nc3ccccc3s2)C2CCCCC12
InChIInChI=1S/C20H24N2O3S/c23-19(10-9-18-21-15-6-2-4-8-17(15)26-18)22-12-11-14(20(24)25)13-5-1-3-7-16(13)22/h2,4,6,8,13-14,16H,1,3,5,7,9-12H2,(H,24,25)
InChIKeyFFHLJXVEFXJXMM-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.72
Rot. Bonds4

About 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (PubChem CID 141371435) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
PubChem CID141371435
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCc2nc3ccccc3s2)C2CCCCC12
InChIInChI=1S/C20H24N2O3S/c23-19(10-9-18-21-15-6-2-4-8-17(15)26-18)22-12-11-14(20(24)25)13-5-1-3-7-16(13)22/h2,4,6,8,13-14,16H,1,3,5,7,9-12H2,(H,24,25)
InChIKeyFFHLJXVEFXJXMM-UHFFFAOYSA-N
XLogP3.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
(2S)-1-[5-(1,3-benzothiazol-2-yl)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119365501
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-N-cyclopentylpropanamide
CID 9215184
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid (CID 141371435) is 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCc2nc3ccccc3s2)C2CCCCC12.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
The InChIKey is FFHLJXVEFXJXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-19(10-9-18-21-15-6-2-4-8-17(15)26-18)22-12-11-14(20(24)25)13-5-1-3-7-16(13)22/h2,4,6,8,13-14,16H,1,3,5,7,9-12H2,(H,24,25).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid?
1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 141371435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).