2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide

C27H32N2O4S — CID 163869311

IUPAC2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide
SMILESCc1cc(SCc2cc(C#CCN3CCOCC3)cc(OCC3CC3)c2)ccc1OCC(N)=O
InChIInChI=1S/C27H32N2O4S/c1-20-13-25(6-7-26(20)33-18-27(28)30)34-19-23-14-22(3-2-8-29-9-11-31-12-10-29)15-24(16-23)32-17-21-4-5-21/h6-7,13-16,21H,4-5,8-12,17-19H2,1H3,(H2,28,30)
InChIKeyPJJYNQANDXCZQZ-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.62
Rot. Bonds10

About 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide

2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide (PubChem CID 163869311) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide
PubChem CID163869311
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide
SMILESCc1cc(SCc2cc(C#CCN3CCOCC3)cc(OCC3CC3)c2)ccc1OCC(N)=O
InChIInChI=1S/C27H32N2O4S/c1-20-13-25(6-7-26(20)33-18-27(28)30)34-19-23-14-22(3-2-8-29-9-11-31-12-10-29)15-24(16-23)32-17-21-4-5-21/h6-7,13-16,21H,4-5,8-12,17-19H2,1H3,(H2,28,30)
InChIKeyPJJYNQANDXCZQZ-UHFFFAOYSA-N
XLogP3.62
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide?
The IUPAC name of 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide (CID 163869311) is 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide.
What is the SMILES notation for 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide?
The canonical SMILES for 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide is Cc1cc(SCc2cc(C#CCN3CCOCC3)cc(OCC3CC3)c2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide?
The InChIKey is PJJYNQANDXCZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-20-13-25(6-7-26(20)33-18-27(28)30)34-19-23-14-22(3-2-8-29-9-11-31-12-10-29)15-24(16-23)32-17-21-4-5-21/h6-7,13-16,21H,4-5,8-12,17-19H2,1H3,(H2,28,30).
What are the key properties of 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide?
2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide has a molecular weight of 480.63 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(cyclopropylmethoxy)-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]methylsulfanyl]-2-methylphenoxy]acetamide is sourced from PubChem (CID 163869311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).