(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C22H29N3O3S2 — CID 38554962

IUPAC(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCc4ccccc4C3)C2)s1
InChIInChI=1S/C22H29N3O3S2/c1-17-8-9-21(29-17)30(27,28)25-12-4-7-20(16-25)22(26)23-11-14-24-13-10-18-5-2-3-6-19(18)15-24/h2-3,5-6,8-9,20H,4,7,10-16H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyLZMIDOVCSOEZPP-HXUWFJFHSA-N
MW447.63 g/mol
LogP2.63
Rot. Bonds6

About (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 38554962) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID38554962
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCc4ccccc4C3)C2)s1
InChIInChI=1S/C22H29N3O3S2/c1-17-8-9-21(29-17)30(27,28)25-12-4-7-20(16-25)22(26)23-11-14-24-13-10-18-5-2-3-6-19(18)15-24/h2-3,5-6,8-9,20H,4,7,10-16H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyLZMIDOVCSOEZPP-HXUWFJFHSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 60599694
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55656566
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55717146
1-(5-methylthiophen-2-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-3-carboxamide
CID 46521602
N-(3-imidazol-1-ylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 134057571
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 38554962) is (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCc4ccccc4C3)C2)s1.
What is the InChIKey of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LZMIDOVCSOEZPP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-17-8-9-21(29-17)30(27,28)25-12-4-7-20(16-25)22(26)23-11-14-24-13-10-18-5-2-3-6-19(18)15-24/h2-3,5-6,8-9,20H,4,7,10-16H2,1H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 38554962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).