N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide

C30H29FN2O3S — CID 3271240

IUPACN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H29FN2O3S/c1-36-18-17-32(30(35)26-13-11-25(12-14-26)24-6-3-2-4-7-24)22-29(34)33(21-28-8-5-19-37-28)20-23-9-15-27(31)16-10-23/h2-16,19H,17-18,20-22H2,1H3
InChIKeyRMXGVDRYEGFTLK-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.87
Rot. Bonds11

About N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide (PubChem CID 3271240) has the molecular formula C30H29FN2O3S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide
PubChem CID3271240
Molecular FormulaC30H29FN2O3S
Molecular Weight516.64 g/mol
Exact Mass516.19
IUPAC NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H29FN2O3S/c1-36-18-17-32(30(35)26-13-11-25(12-14-26)24-6-3-2-4-7-24)22-29(34)33(21-28-8-5-19-37-28)20-23-9-15-27(31)16-10-23/h2-16,19H,17-18,20-22H2,1H3
InChIKeyRMXGVDRYEGFTLK-UHFFFAOYSA-N
XLogP5.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.87
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-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide (CID 3271240) is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide is COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1cccs1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide?
The InChIKey is RMXGVDRYEGFTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O3S/c1-36-18-17-32(30(35)26-13-11-25(12-14-26)24-6-3-2-4-7-24)22-29(34)33(21-28-8-5-19-37-28)20-23-9-15-27(31)16-10-23/h2-16,19H,17-18,20-22H2,1H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide?
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide has a molecular weight of 516.64 g/mol, XLogP of 5.87, 11 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-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-phenylbenzamide is sourced from PubChem (CID 3271240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).