N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

C21H29N3O3S2 — CID 53118933

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
SMILESCC(C(=O)NCc1ccc(N(C)C)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H29N3O3S2/c1-16(21(25)22-15-17-6-8-19(9-7-17)23(2)3)18-10-12-24(13-11-18)29(26,27)20-5-4-14-28-20/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyPMSFMFYJOWHAFV-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.17
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide

N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide (PubChem CID 53118933) has the molecular formula C21H29N3O3S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
PubChem CID53118933
Molecular FormulaC21H29N3O3S2
Molecular Weight435.62 g/mol
Exact Mass435.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
SMILESCC(C(=O)NCc1ccc(N(C)C)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C21H29N3O3S2/c1-16(21(25)22-15-17-6-8-19(9-7-17)23(2)3)18-10-12-24(13-11-18)29(26,27)20-5-4-14-28-20/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,25)
InChIKeyPMSFMFYJOWHAFV-UHFFFAOYSA-N
XLogP3.17
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(4-chlorophenyl)methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088661
2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 53119096
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
(2R)-N-[3-(4-methylpiperazin-1-yl)propyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088721
N-[2-(furan-2-yl)ethyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118935
(2R)-N-[2-(furan-2-yl)ethyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 95088759
N-(3-morpholin-4-ylpropyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide
CID 53118897
N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810492
(2R)-2-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 95088825
2-ethyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)butanamide
CID 110823252
N-[[4-(methylcarbamoyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55575715

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide (CID 53118933) is N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide is CC(C(=O)NCc1ccc(N(C)C)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
The InChIKey is PMSFMFYJOWHAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S2/c1-16(21(25)22-15-17-6-8-19(9-7-17)23(2)3)18-10-12-24(13-11-18)29(26,27)20-5-4-14-28-20/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,22,25).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide has a molecular weight of 435.62 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)propanamide is sourced from PubChem (CID 53118933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).