N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide

C27H35N3O3S — CID 67801503

IUPACN-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide
SMILESO=C(CSCCNC(=O)c1ccccc1)NCC=CCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C27H35N3O3S/c31-26(22-34-19-15-29-27(32)24-11-3-1-4-12-24)28-14-5-8-18-33-25-13-9-10-23(20-25)21-30-16-6-2-7-17-30/h1,3-5,8-13,20H,2,6-7,14-19,21-22H2,(H,28,31)(H,29,32)
InChIKeyDACPXMNXXGAKNV-UHFFFAOYSA-N
MW481.66 g/mol
LogP3.89
Rot. Bonds13

About N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide

N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide (PubChem CID 67801503) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide
PubChem CID67801503
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide
SMILESO=C(CSCCNC(=O)c1ccccc1)NCC=CCOc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C27H35N3O3S/c31-26(22-34-19-15-29-27(32)24-11-3-1-4-12-24)28-14-5-8-18-33-25-13-9-10-23(20-25)21-30-16-6-2-7-17-30/h1,3-5,8-13,20H,2,6-7,14-19,21-22H2,(H,28,31)(H,29,32)
InChIKeyDACPXMNXXGAKNV-UHFFFAOYSA-N
XLogP3.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-[2-[2-oxo-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]ethyl]sulfanylethyl]furan-2-carboxamide
CID 67800811
2-(3-hydroxypropylsulfanyl)-N-[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]acetamide
CID 67726286
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
3-(benzenesulfonamido)-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 70512568
1-oxido-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-1-ium-3-carboxamide
CID 13277578
2-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]benzene-1,2-dicarboxamide
CID 20567167
2-[2-oxo-2-[[(Z)-4-[[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]ethyl]sulfanylethyl acetate
CID 67725651
N-[2-(3-methoxyphenoxy)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46413657
3-oxo-3-[[(Z)-4-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]but-2-enyl]amino]propanoic acid
CID 139915599
N-(1-methylsulfanyl-2-nitroethenyl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-1-amine;oxalic acid
CID 70547227
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide?
The IUPAC name of N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide (CID 67801503) is N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide.
What is the SMILES notation for N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide?
The canonical SMILES for N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide is O=C(CSCCNC(=O)c1ccccc1)NCC=CCOc1cccc(CN2CCCCC2)c1.
What is the InChIKey of N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide?
The InChIKey is DACPXMNXXGAKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c31-26(22-34-19-15-29-27(32)24-11-3-1-4-12-24)28-14-5-8-18-33-25-13-9-10-23(20-25)21-30-16-6-2-7-17-30/h1,3-5,8-13,20H,2,6-7,14-19,21-22H2,(H,28,31)(H,29,32).
What are the key properties of N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide?
N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide has a molecular weight of 481.66 g/mol, XLogP of 3.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-[4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enylamino]ethyl]sulfanylethyl]benzamide is sourced from PubChem (CID 67801503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).