N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide

C36H49N3O5S3 — CID 18755087

IUPACN-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide
SMILESC=C(CSCCCSc1ccc(C(=O)C(C)N2CCOCC2)cc1)C(=O)NCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C36H49N3O5S3/c1-27(26-45-23-5-24-46-31-10-6-29(7-11-31)33(40)28(2)38-15-19-43-20-16-38)35(42)37-14-25-47-32-12-8-30(9-13-32)34(41)36(3,4)39-17-21-44-22-18-39/h6-13,28H,1,5,14-26H2,2-4H3,(H,37,42)
InChIKeyBRWMYFMERBZCQC-UHFFFAOYSA-N
MW700.00 g/mol
LogP5.56
Rot. Bonds18

About N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide

N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide (PubChem CID 18755087) has the molecular formula C36H49N3O5S3 and a molecular weight of 700.00 g/mol. Its IUPAC name is N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide
PubChem CID18755087
Molecular FormulaC36H49N3O5S3
Molecular Weight700.00 g/mol
Exact Mass699.28
IUPAC NameN-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide
SMILESC=C(CSCCCSc1ccc(C(=O)C(C)N2CCOCC2)cc1)C(=O)NCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C36H49N3O5S3/c1-27(26-45-23-5-24-46-31-10-6-29(7-11-31)33(40)28(2)38-15-19-43-20-16-38)35(42)37-14-25-47-32-12-8-30(9-13-32)34(41)36(3,4)39-17-21-44-22-18-39/h6-13,28H,1,5,14-26H2,2-4H3,(H,37,42)
InChIKeyBRWMYFMERBZCQC-UHFFFAOYSA-N
XLogP5.56
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide (CID 18755087) is N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide is C=C(CSCCCSc1ccc(C(=O)C(C)N2CCOCC2)cc1)C(=O)NCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide?
The InChIKey is BRWMYFMERBZCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O5S3/c1-27(26-45-23-5-24-46-31-10-6-29(7-11-31)33(40)28(2)38-15-19-43-20-16-38)35(42)37-14-25-47-32-12-8-30(9-13-32)34(41)36(3,4)39-17-21-44-22-18-39/h6-13,28H,1,5,14-26H2,2-4H3,(H,37,42).
What are the key properties of N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide?
N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide has a molecular weight of 700.00 g/mol, XLogP of 5.56, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]-2-[3-[4-(2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enamide is sourced from PubChem (CID 18755087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).