(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

C20H34N4O3S2 — CID 95088721

IUPAC(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
SMILESC[C@@H](C(=O)NCCCN1CCN(C)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H34N4O3S2/c1-17(20(25)21-8-4-9-23-14-12-22(2)13-15-23)18-6-10-24(11-7-18)29(26,27)19-5-3-16-28-19/h3,5,16-18H,4,6-15H2,1-2H3,(H,21,25)/t17-/m1/s1
InChIKeyWUBGXWGWSKWSKG-QGZVFWFLSA-N
MW442.65 g/mol
LogP1.54
Rot. Bonds8

About (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide (PubChem CID 95088721) has the molecular formula C20H34N4O3S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
PubChem CID95088721
Molecular FormulaC20H34N4O3S2
Molecular Weight442.65 g/mol
Exact Mass442.21
IUPAC Name(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
SMILESC[C@@H](C(=O)NCCCN1CCN(C)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H34N4O3S2/c1-17(20(25)21-8-4-9-23-14-12-22(2)13-15-23)18-6-10-24(11-7-18)29(26,27)19-5-3-16-28-19/h3,5,16-18H,4,6-15H2,1-2H3,(H,21,25)/t17-/m1/s1
InChIKeyWUBGXWGWSKWSKG-QGZVFWFLSA-N
XLogP1.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-morpholin-4-ylpropyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118897
(2R)-N-[2-(furan-2-yl)ethyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088759
N-[2-(furan-2-yl)ethyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118935
(2R)-N-[(4-chlorophenyl)methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088661
N-[3-(4-methylpiperazin-1-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43905757
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118933
N-(pyridin-3-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118880
(2S)-N-(pyridin-3-ylmethyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088658
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 53031704
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 28564477
(2S)-3-methyl-N-[3-(4-propylpiperazin-1-yl)propyl]-2-(thiophen-2-ylsulfonylamino)butanamide
CID 92712119
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide (CID 95088721) is (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide is C[C@@H](C(=O)NCCCN1CCN(C)CC1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is WUBGXWGWSKWSKG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H34N4O3S2/c1-17(20(25)21-8-4-9-23-14-12-22(2)13-15-23)18-6-10-24(11-7-18)29(26,27)19-5-3-16-28-19/h3,5,16-18H,4,6-15H2,1-2H3,(H,21,25)/t17-/m1/s1.
What are the key properties of (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 442.65 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 95088721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).