N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide

C27H26N2O3S — CID 46270061

IUPACN-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide
SMILESCSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C27H26N2O3S/c1-33-21-13-11-19(12-14-21)25(29-15-17-31-18-16-29)26-24(22-9-5-6-10-23(22)32-26)28-27(30)20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3,(H,28,30)
InChIKeyDMZYEKCIENTJKK-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.83
Rot. Bonds6

About N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide

N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide (PubChem CID 46270061) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide
PubChem CID46270061
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC NameN-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide
SMILESCSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccccc2)N2CCOCC2)cc1
InChIInChI=1S/C27H26N2O3S/c1-33-21-13-11-19(12-14-21)25(29-15-17-31-18-16-29)26-24(22-9-5-6-10-23(22)32-26)28-27(30)20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3,(H,28,30)
InChIKeyDMZYEKCIENTJKK-UHFFFAOYSA-N
XLogP5.83
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide?
The IUPAC name of N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide (CID 46270061) is N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide.
What is the SMILES notation for N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide?
The canonical SMILES for N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide is CSc1ccc(C(c2oc3ccccc3c2NC(=O)c2ccccc2)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide?
The InChIKey is DMZYEKCIENTJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-33-21-13-11-19(12-14-21)25(29-15-17-31-18-16-29)26-24(22-9-5-6-10-23(22)32-26)28-27(30)20-7-3-2-4-8-20/h2-14,25H,15-18H2,1H3,(H,28,30).
What are the key properties of N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide?
N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide has a molecular weight of 458.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylsulfanylphenyl)-morpholin-4-ylmethyl]-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 46270061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).