2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C26H29FN4O3S — CID 55411253

IUPAC2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C26H29FN4O3S/c1-30(17-24(32)28-21-8-10-22(11-9-21)31-12-14-34-15-13-31)18-25(33)29-26(23-3-2-16-35-23)19-4-6-20(27)7-5-19/h2-11,16,26H,12-15,17-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyMREQTZIETYBCEF-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.50
Rot. Bonds9

About 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 55411253) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID55411253
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C26H29FN4O3S/c1-30(17-24(32)28-21-8-10-22(11-9-21)31-12-14-34-15-13-31)18-25(33)29-26(23-3-2-16-35-23)19-4-6-20(27)7-5-19/h2-11,16,26H,12-15,17-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyMREQTZIETYBCEF-UHFFFAOYSA-N
XLogP3.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592090
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9297150
2-[methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]amino]-N-(4-methylphenyl)acetamide
CID 8786221
2-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592894
2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8693276
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-[methyl-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55504037
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
(2S)-N-(4-morpholin-4-ylphenyl)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9030001

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 55411253) is 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is MREQTZIETYBCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-30(17-24(32)28-21-8-10-22(11-9-21)31-12-14-34-15-13-31)18-25(33)29-26(23-3-2-16-35-23)19-4-6-20(27)7-5-19/h2-11,16,26H,12-15,17-18H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 496.61 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 55411253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).