N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C27H30FN3O3S — CID 3627765

IUPACN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)CC2CCCO2)cc1
InChIInChI=1S/C27H30FN3O3S/c1-20-6-12-23(13-7-20)29-27(33)31(17-24-4-2-14-34-24)19-26(32)30(18-25-5-3-15-35-25)16-21-8-10-22(28)11-9-21/h3,5-13,15,24H,2,4,14,16-19H2,1H3,(H,29,33)
InChIKeyQNMIFWPXNKFDNL-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.44
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3627765) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3627765
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)CC2CCCO2)cc1
InChIInChI=1S/C27H30FN3O3S/c1-20-6-12-23(13-7-20)29-27(33)31(17-24-4-2-14-34-24)19-26(32)30(18-25-5-3-15-35-25)16-21-8-10-22(28)11-9-21/h3,5-13,15,24H,2,4,14,16-19H2,1H3,(H,29,33)
InChIKeyQNMIFWPXNKFDNL-UHFFFAOYSA-N
XLogP5.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[oxolan-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5064442
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3544407
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 5011647
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1026590
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 5049359
4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3601941
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798
N-benzyl-2-[(3,4-dichlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3621625
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126759
2-[(3,4-dichlorophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031249
N-benzyl-2-[ethylcarbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 7225834
N-benzyl-2-[ethylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 5164819

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3627765) is N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)CC2CCCO2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QNMIFWPXNKFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-20-6-12-23(13-7-20)29-27(33)31(17-24-4-2-14-34-24)19-26(32)30(18-25-5-3-15-35-25)16-21-8-10-22(28)11-9-21/h3,5-13,15,24H,2,4,14,16-19H2,1H3,(H,29,33).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 495.62 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3627765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).