N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide

C23H31FN2O2S — CID 3703676

IUPACN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O2S/c1-16(2)12-26(23(28)17(3)4)15-22(27)25(14-21-18(5)10-11-29-21)13-19-6-8-20(24)9-7-19/h6-11,16-17H,12-15H2,1-5H3
InChIKeyLZQQINITSABAJZ-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.87
Rot. Bonds9

About N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide (PubChem CID 3703676) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
PubChem CID3703676
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)C(C)C
InChIInChI=1S/C23H31FN2O2S/c1-16(2)12-26(23(28)17(3)4)15-22(27)25(14-21-18(5)10-11-29-21)13-19-6-8-20(24)9-7-19/h6-11,16-17H,12-15H2,1-5H3
InChIKeyLZQQINITSABAJZ-UHFFFAOYSA-N
XLogP4.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3629924
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
CID 24717931
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42665024
N-[(4-fluorophenyl)methyl]-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4592676
N-benzyl-2-[dimethylcarbamoyl(2-methylpropyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4670444
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4116167
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 4106870
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 1028536
2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4517689
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 4606813
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 3464282
ethyl 4-[butan-2-yl-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 3389991

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide (CID 3703676) is N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CC(C)C)C(=O)C(C)C.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide?
The InChIKey is LZQQINITSABAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-16(2)12-26(23(28)17(3)4)15-22(27)25(14-21-18(5)10-11-29-21)13-19-6-8-20(24)9-7-19/h6-11,16-17H,12-15H2,1-5H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide?
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide has a molecular weight of 418.58 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 3703676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).