N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide

C29H34FN3O5S — CID 4687173

IUPACN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)c1
InChIInChI=1S/C29H34FN3O5S/c1-36-25-16-23(17-26(18-25)37-2)29(35)32(10-9-31-11-13-38-14-12-31)21-28(34)33(20-27-4-3-15-39-27)19-22-5-7-24(30)8-6-22/h3-8,15-18H,9-14,19-21H2,1-2H3
InChIKeyTVURPUYFBALAIL-UHFFFAOYSA-N
MW555.67 g/mol
LogP3.91
Rot. Bonds12

About N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide

N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 4687173) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID4687173
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC NameN-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cc(OC)cc(C(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)c1
InChIInChI=1S/C29H34FN3O5S/c1-36-25-16-23(17-26(18-25)37-2)29(35)32(10-9-31-11-13-38-14-12-31)21-28(34)33(20-27-4-3-15-39-27)19-22-5-7-24(30)8-6-22/h3-8,15-18H,9-14,19-21H2,1-2H3
InChIKeyTVURPUYFBALAIL-UHFFFAOYSA-N
XLogP3.91
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4063947
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 4049565
2-[dimethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42776402
4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4283328
4-tert-butyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4081615
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060019
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(2-methylpropyl)benzamide
CID 4153612
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031857
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 4256501
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 4008750
4-bromo-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 1028604
2-[(3-fluorophenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4178470

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 4687173) is N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cc(OC)cc(C(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc(F)cc2)Cc2cccs2)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is TVURPUYFBALAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-36-25-16-23(17-26(18-25)37-2)29(35)32(10-9-31-11-13-38-14-12-31)21-28(34)33(20-27-4-3-15-39-27)19-22-5-7-24(30)8-6-22/h3-8,15-18H,9-14,19-21H2,1-2H3.
What are the key properties of N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide?
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 555.67 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 4687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).