1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

C24H25N3O2S2 — CID 38385321

IUPAC1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C24H25N3O2S2/c28-22(13-21-16-31-23(25-21)20-8-12-30-15-20)26-9-6-18(7-10-26)24(29)27-11-5-17-3-1-2-4-19(17)14-27/h1-4,8,12,15-16,18H,5-7,9-11,13-14H2
InChIKeyZUAKXHJXJBGPPH-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.24
Rot. Bonds4

About 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 38385321) has the molecular formula C24H25N3O2S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID38385321
Molecular FormulaC24H25N3O2S2
Molecular Weight451.62 g/mol
Exact Mass451.14
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C24H25N3O2S2/c28-22(13-21-16-31-23(25-21)20-8-12-30-15-20)26-9-6-18(7-10-26)24(29)27-11-5-17-3-1-2-4-19(17)14-27/h1-4,8,12,15-16,18H,5-7,9-11,13-14H2
InChIKeyZUAKXHJXJBGPPH-UHFFFAOYSA-N
XLogP4.24
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-phenyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2475602
N-methyl-2-(2-phenyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 2533631
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 78791766
1-[2-(4-Fluorophenyl)acetyl]-N-{[2-(thiophen-2-YL)-1,3-thiazol-4-YL]methyl}piperidine-4-carboxamide
CID 20973346
N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(4-quinoxalin-2-ylphenoxy)propanamide
CID 20973356
N-[2-(2-Phenyl-1,3-thiazol-4-YL)ethyl]-1-[2-(thiophen-2-YL)acetyl]piperidine-4-carboxamide
CID 20974844
1-(4-{[4-(p-Fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)-2-(2-thienyl)-1-ethanone
CID 29698172
(4-{[4-(p-Fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)(2-thienyl)methanone
CID 29698188
2-(p-Fluorophenyl)-1-(4-{[4-(2-thienyl)-1,3-thiazol-2-yl]methyl}-1-piperazinyl)-1-ethanone
CID 30860611
2-(2-Phenyl-1,3-thiazol-4-YL)-1-(pyrrolidin-1-YL)ethan-1-one
CID 39081175
1-(4-Methyl-2-phenylpiperazin-1-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 51111072
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 4788899

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 38385321) is 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is ZUAKXHJXJBGPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S2/c28-22(13-21-16-31-23(25-21)20-8-12-30-15-20)26-9-6-18(7-10-26)24(29)27-11-5-17-3-1-2-4-19(17)14-27/h1-4,8,12,15-16,18H,5-7,9-11,13-14H2.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 451.62 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 38385321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).