(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide

C22H29N3O2S — CID 41303482

IUPAC(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)N(C)Cc1ccc(N2CCCCC2)cc1)c1cccs1
InChIInChI=1S/C22H29N3O2S/c1-17(26)23-20(21-7-6-14-28-21)15-22(27)24(2)16-18-8-10-19(11-9-18)25-12-4-3-5-13-25/h6-11,14,20H,3-5,12-13,15-16H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyWPQDJJVMWCTOQM-HXUWFJFHSA-N
MW399.56 g/mol
LogP3.96
Rot. Bonds7

About (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide

(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide (PubChem CID 41303482) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
PubChem CID41303482
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)N[C@H](CC(=O)N(C)Cc1ccc(N2CCCCC2)cc1)c1cccs1
InChIInChI=1S/C22H29N3O2S/c1-17(26)23-20(21-7-6-14-28-21)15-22(27)24(2)16-18-8-10-19(11-9-18)25-12-4-3-5-13-25/h6-11,14,20H,3-5,12-13,15-16H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyWPQDJJVMWCTOQM-HXUWFJFHSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]-methylamino]methyl]-N-methylbenzamide
CID 38744358
(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 42011765
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 34470758
(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 99865964
3-acetamido-N-[(3-methoxyphenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 51311545
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
CID 43409775
3-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231414
(3R)-3-acetamido-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 94017825
N-methyl-2-(methylamino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 61254195
ethyl 1-[2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetyl]piperidine-4-carboxylate
CID 51134382
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46518980
6-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]hexanamide
CID 39490122

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide (CID 41303482) is (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide is CC(=O)N[C@H](CC(=O)N(C)Cc1ccc(N2CCCCC2)cc1)c1cccs1.
What is the InChIKey of (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is WPQDJJVMWCTOQM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17(26)23-20(21-7-6-14-28-21)15-22(27)24(2)16-18-8-10-19(11-9-18)25-12-4-3-5-13-25/h6-11,14,20H,3-5,12-13,15-16H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide?
(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 399.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 41303482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).