3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone

C18H22N4O3S — CID 3243024

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H22N4O3S/c23-18(21-8-5-14-3-1-2-4-16(14)12-21)15-6-9-22(10-7-15)26(24,25)17-11-19-13-20-17/h1-4,11,13,15H,5-10,12H2,(H,19,20)
InChIKeyGYZAYHSANFPNCD-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.40
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone (PubChem CID 3243024) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone
PubChem CID3243024
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C18H22N4O3S/c23-18(21-8-5-14-3-1-2-4-16(14)12-21)15-6-9-22(10-7-15)26(24,25)17-11-19-13-20-17/h1-4,11,13,15H,5-10,12H2,(H,19,20)
InChIKeyGYZAYHSANFPNCD-UHFFFAOYSA-N
XLogP1.40
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1H-imidazol-4-ylsulfonyl)-3-piperidyl][3-methyl-4-(3-methylphenyl)piperazino]methanone
CID 3239840
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-methyl-1H-imidazole-4-sulfonamide
CID 3240199
N-{2-[benzyl(methyl)amino]ethyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3240457
N-{3-[ethyl(3-methylphenyl)amino]propyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3241696
N-{3-[ethyl(phenyl)amino]propyl}-1-(1H-imidazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 3242361
2-{[2-(1H-imidazol-4-ylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
CID 3242435
1-(1H-imidazol-5-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 5307129
(4-benzylpiperazin-1-yl)-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
CID 5307287
1-(1H-imidazol-5-ylsulfonyl)-N-[2-(3-methylphenyl)ethyl]piperidine-3-carboxamide
CID 5307476
1-(1H-imidazol-5-ylsulfonyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 5308284
1-(1H-imidazol-5-ylsulfonyl)-N-(2-methylphenyl)piperidine-3-carboxamide
CID 5308672
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
CID 5308983

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone (CID 3243024) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cnc[nH]2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is GYZAYHSANFPNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(21-8-5-14-3-1-2-4-16(14)12-21)15-6-9-22(10-7-15)26(24,25)17-11-19-13-20-17/h1-4,11,13,15H,5-10,12H2,(H,19,20).
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 374.47 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 3243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).