N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

C26H25N3O4S — CID 59417273

IUPACN-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESO=C(N[C@H](C(=O)NO)c1ccsc1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C26H25N3O4S/c30-25(27-24(26(31)28-32)23-11-16-34-18-23)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)17-29-12-14-33-15-13-29/h3-11,16,18,24,32H,12-15,17H2,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyOHEJDUQNJHGNNP-DEOSSOPVSA-N
MW475.57 g/mol
LogP2.96
Rot. Bonds6

About N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 59417273) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID59417273
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC NameN-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
SMILESO=C(N[C@H](C(=O)NO)c1ccsc1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C26H25N3O4S/c30-25(27-24(26(31)28-32)23-11-16-34-18-23)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)17-29-12-14-33-15-13-29/h3-11,16,18,24,32H,12-15,17H2,(H,27,30)(H,28,31)/t24-/m0/s1
InChIKeyOHEJDUQNJHGNNP-DEOSSOPVSA-N
XLogP2.96
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417338
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[4,4-difluoro-1-(hydroxyamino)-3-methoxy-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87072920
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]buta-1,3-diynyl]benzamide
CID 87084906
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
N-[(2S)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]-4-[(E)-5-[4-(morpholin-4-ylmethyl)phenyl]pent-2-en-4-yn-2-yl]benzamide
CID 163588339
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide (CID 59417273) is N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is O=C(N[C@H](C(=O)NO)c1ccsc1)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is OHEJDUQNJHGNNP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O4S/c30-25(27-24(26(31)28-32)23-11-16-34-18-23)22-9-7-20(8-10-22)2-1-19-3-5-21(6-4-19)17-29-12-14-33-15-13-29/h3-11,16,18,24,32H,12-15,17H2,(H,27,30)(H,28,31)/t24-/m0/s1.
What are the key properties of N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide?
N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(hydroxyamino)-2-oxo-1-thiophen-3-ylethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59417273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).