N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide

C29H34FN3O4S — CID 4674779

IUPACN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)COc1ccccc1
InChIInChI=1S/C29H34FN3O4S/c1-23-11-18-38-27(23)20-33(19-24-7-9-25(30)10-8-24)28(34)21-32(13-12-31-14-16-36-17-15-31)29(35)22-37-26-5-3-2-4-6-26/h2-11,18H,12-17,19-22H2,1H3
InChIKeyKGZBJSPISYGNPZ-UHFFFAOYSA-N
MW539.67 g/mol
LogP3.96
Rot. Bonds12

About N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide

N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide (PubChem CID 4674779) has the molecular formula C29H34FN3O4S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide
PubChem CID4674779
Molecular FormulaC29H34FN3O4S
Molecular Weight539.67 g/mol
Exact Mass539.23
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)COc1ccccc1
InChIInChI=1S/C29H34FN3O4S/c1-23-11-18-38-27(23)20-33(19-24-7-9-25(30)10-8-24)28(34)21-32(13-12-31-14-16-36-17-15-31)29(35)22-37-26-5-3-2-4-6-26/h2-11,18H,12-17,19-22H2,1H3
InChIKeyKGZBJSPISYGNPZ-UHFFFAOYSA-N
XLogP3.96
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide (CID 4674779) is N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCOCC1)C(=O)COc1ccccc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide?
The InChIKey is KGZBJSPISYGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S/c1-23-11-18-38-27(23)20-33(19-24-7-9-25(30)10-8-24)28(34)21-32(13-12-31-14-16-36-17-15-31)29(35)22-37-26-5-3-2-4-6-26/h2-11,18H,12-17,19-22H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide?
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide has a molecular weight of 539.67 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[2-morpholin-4-ylethyl-(2-phenoxyacetyl)amino]acetamide is sourced from PubChem (CID 4674779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).