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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(E)-3-(4-cyclopropylsulfanylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 131728888
methyl 2-[2-methyl-4-[3-[3-[2-(4-methylsulfonylphenyl)ethynyl]-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynoxy]phenoxy]acetate
CID 67158555
2-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633279
methyl 2-[4-[3-(4-cyclopropylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 91160101
methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate
CID 67157324
2-[4-[3-(4-fluorophenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146619
2-[2-methyl-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]-3-phenylprop-2-enoxy]phenoxy]propanoic acid
CID 67146520
ethyl 4-(3-morpholin-4-ylprop-1-ynyl)benzoate
CID 11346338
4-[3-[4-[(E)-3-(4-ethoxy-3-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]prop-1-enyl]phenyl]prop-2-ynyl]morpholine
CID 155056676
2-[2-methyl-4-[(E)-3-[4-(5-methylthiophen-2-yl)phenyl]-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633422
methyl 2-[4-[3-[3,5-bis(3-piperidin-1-ylprop-1-ynyl)phenyl]prop-2-ynoxy]-2-methylphenoxy]acetate
CID 67158601
ethyl 2-[2-chloro-4-[3-[2-(4-chlorophenyl)ethynyl]-5-[(1-methylpiperidin-4-yl)methoxy]phenyl]sulfanylphenoxy]acetate
CID 67172205

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).