(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

C20H24N2O3S2 — CID 55937757

IUPAC(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCC1CCCCN1C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C20H24N2O3S2/c1-15-7-4-5-11-21(15)20(23)18-13-16-8-2-3-9-17(16)14-22(18)27(24,25)19-10-6-12-26-19/h2-3,6,8-10,12,15,18H,4-5,7,11,13-14H2,1H3/t15?,18-/m0/s1
InChIKeyNQLYIVRAUNXCKM-PKHIMPSTSA-N
MW404.56 g/mol
LogP3.26
Rot. Bonds3

About (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone

(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (PubChem CID 55937757) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.

Molecular Properties

Compound Name(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
PubChem CID55937757
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
SMILESCC1CCCCN1C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C20H24N2O3S2/c1-15-7-4-5-11-21(15)20(23)18-13-16-8-2-3-9-17(16)14-22(18)27(24,25)19-10-6-12-26-19/h2-3,6,8-10,12,15,18H,4-5,7,11,13-14H2,1H3/t15?,18-/m0/s1
InChIKeyNQLYIVRAUNXCKM-PKHIMPSTSA-N
XLogP3.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-[(3R)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 124721195
(4-benzhydrylpiperazin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 98193798
(3S)-N-(4-methylphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1079743
N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3152168
methyl 2-[(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]acetate
CID 3656135
(3S)-N-(2-chlorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41169947
(2S)-1-thiophen-2-ylsulfonylpiperidine-2-carbonyl chloride
CID 42281719
N-ethyl-N-phenyl-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23931129
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-N-(5-chloro-2-pyridinyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52716115
N-[1-(4-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112761371

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The IUPAC name of (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone (CID 55937757) is (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone.
What is the SMILES notation for (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The canonical SMILES for (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is CC1CCCCN1C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
The InChIKey is NQLYIVRAUNXCKM-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-15-7-4-5-11-21(15)20(23)18-13-16-8-2-3-9-17(16)14-22(18)27(24,25)19-10-6-12-26-19/h2-3,6,8-10,12,15,18H,4-5,7,11,13-14H2,1H3/t15?,18-/m0/s1.
What are the key properties of (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone?
(2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone has a molecular weight of 404.56 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperidin-1-yl)-[(3S)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone is sourced from PubChem (CID 55937757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).