1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one

C25H33N3OS — CID 25298539

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(Cc2nc3c(s2)CCCC3)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3OS/c29-25(28-16-13-20-5-1-2-6-21(20)17-28)10-9-19-11-14-27(15-12-19)18-24-26-22-7-3-4-8-23(22)30-24/h1-2,5-6,19H,3-4,7-18H2
InChIKeyMGHCUBIETQKYQX-UHFFFAOYSA-N
MW423.63 g/mol
LogP4.60
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one (PubChem CID 25298539) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
PubChem CID25298539
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
SMILESO=C(CCC1CCN(Cc2nc3c(s2)CCCC3)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H33N3OS/c29-25(28-16-13-20-5-1-2-6-21(20)17-28)10-9-19-11-14-27(15-12-19)18-24-26-22-7-3-4-8-23(22)30-24/h1-2,5-6,19H,3-4,7-18H2
InChIKeyMGHCUBIETQKYQX-UHFFFAOYSA-N
XLogP4.60
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]propan-1-one
CID 74229715
3-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 91913415
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
CID 171998605
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(2,5-dihydro-1H-pyrrole-2-carbonyl)piperidin-4-yl]propan-1-one;hydrochloride
CID 154899757
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
3-[1-(benzenesulfonyl)piperidin-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 91913355
(4R)-4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidine-1-carbonyl]imidazolidin-2-one
CID 97276683
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
3-cyclopentyl-1-(2-ethoxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 91917843
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one (CID 25298539) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one is O=C(CCC1CCN(Cc2nc3c(s2)CCCC3)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one?
The InChIKey is MGHCUBIETQKYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS/c29-25(28-16-13-20-5-1-2-6-21(20)17-28)10-9-19-11-14-27(15-12-19)18-24-26-22-7-3-4-8-23(22)30-24/h1-2,5-6,19H,3-4,7-18H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one has a molecular weight of 423.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 25298539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).