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N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

C20H26N2O5S2 — CID 27883270

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C20H26N2O5S2/c1-14(17-13-16(26-2)6-7-18(17)27-3)21-20(23)15-8-10-22(11-9-15)29(24,25)19-5-4-12-28-19/h4-7,12-15H,8-11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyRQVPXGTUVXDCAH-AWEZNQCLSA-N
MW438.57 g/mol
LogP3.04
Rot. Bonds7

About N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide

N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 27883270) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID27883270
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1
InChIInChI=1S/C20H26N2O5S2/c1-14(17-13-16(26-2)6-7-18(17)27-3)21-20(23)15-8-10-22(11-9-15)29(24,25)19-5-4-12-28-19/h4-7,12-15H,8-11H2,1-3H3,(H,21,23)/t14-/m0/s1
InChIKeyRQVPXGTUVXDCAH-AWEZNQCLSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 27883270) is N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is RQVPXGTUVXDCAH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-14(17-13-16(26-2)6-7-18(17)27-3)21-20(23)15-8-10-22(11-9-15)29(24,25)19-5-4-12-28-19/h4-7,12-15H,8-11H2,1-3H3,(H,21,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 27883270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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