1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

C24H27N3OS2 — CID 100886480

IUPAC1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CCc2sccc2[C@H]1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H27N3OS2/c28-22(15-27-12-9-20-18(10-13-29-20)23(27)16-7-8-16)26-11-3-4-17(14-26)24-25-19-5-1-2-6-21(19)30-24/h1-2,5-6,10,13,16-17,23H,3-4,7-9,11-12,14-15H2/t17-,23+/m0/s1
InChIKeyIJTHSHYWZIATEW-GAJHUEQPSA-N
MW437.63 g/mol
LogP5.07
Rot. Bonds4

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (PubChem CID 100886480) has the molecular formula C24H27N3OS2 and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
PubChem CID100886480
Molecular FormulaC24H27N3OS2
Molecular Weight437.63 g/mol
Exact Mass437.16
IUPAC Name1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
SMILESO=C(CN1CCc2sccc2[C@H]1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H27N3OS2/c28-22(15-27-12-9-20-18(10-13-29-20)23(27)16-7-8-16)26-11-3-4-17(14-26)24-25-19-5-1-2-6-21(19)30-24/h1-2,5-6,10,13,16-17,23H,3-4,7-9,11-12,14-15H2/t17-,23+/m0/s1
InChIKeyIJTHSHYWZIATEW-GAJHUEQPSA-N
XLogP5.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-methylacetamide
CID 11935580
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
3-[2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 42907207
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1H-inden-5-yloxy)ethanone
CID 9235488
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 41250707
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone (CID 100886480) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is O=C(CN1CCc2sccc2[C@H]1C1CC1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is IJTHSHYWZIATEW-GAJHUEQPSA-N. The full InChI is InChI=1S/C24H27N3OS2/c28-22(15-27-12-9-20-18(10-13-29-20)23(27)16-7-8-16)26-11-3-4-17(14-26)24-25-19-5-1-2-6-21(19)30-24/h1-2,5-6,10,13,16-17,23H,3-4,7-9,11-12,14-15H2/t17-,23+/m0/s1.
What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone?
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 437.63 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 100886480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).