N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide

C22H29FN2O3S — CID 4641362

IUPACN-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)C(C)C
InChIInChI=1S/C22H29FN2O3S/c1-16(2)22(27)24(11-12-28-4)15-21(26)25(14-20-10-5-17(3)29-20)13-18-6-8-19(23)9-7-18/h5-10,16H,11-15H2,1-4H3
InChIKeyTXBVHFIMEDGKJN-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.86
Rot. Bonds10

About N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide

N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide (PubChem CID 4641362) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
PubChem CID4641362
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)C(C)C
InChIInChI=1S/C22H29FN2O3S/c1-16(2)22(27)24(11-12-28-4)15-21(26)25(14-20-10-5-17(3)29-20)13-18-6-8-19(23)9-7-18/h5-10,16H,11-15H2,1-4H3
InChIKeyTXBVHFIMEDGKJN-UHFFFAOYSA-N
XLogP3.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide (CID 4641362) is N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide is COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)C(C)C.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
The InChIKey is TXBVHFIMEDGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-16(2)22(27)24(11-12-28-4)15-21(26)25(14-20-10-5-17(3)29-20)13-18-6-8-19(23)9-7-18/h5-10,16H,11-15H2,1-4H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide?
N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide has a molecular weight of 420.55 g/mol, XLogP of 3.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide is sourced from PubChem (CID 4641362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).