N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide

C22H27N3O2S — CID 55854816

IUPACN-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
SMILESCC(CC(=O)NCc1ccc(N2CCSCC2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H27N3O2S/c1-17(24-22(27)19-5-3-2-4-6-19)15-21(26)23-16-18-7-9-20(10-8-18)25-11-13-28-14-12-25/h2-10,17H,11-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyCBVAADARHHHANP-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.06
Rot. Bonds7

About N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide

N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide (PubChem CID 55854816) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
PubChem CID55854816
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide
SMILESCC(CC(=O)NCc1ccc(N2CCSCC2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H27N3O2S/c1-17(24-22(27)19-5-3-2-4-6-19)15-21(26)23-16-18-7-9-20(10-8-18)25-11-13-28-14-12-25/h2-10,17H,11-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyCBVAADARHHHANP-UHFFFAOYSA-N
XLogP3.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,3-diphenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]propanamide
CID 60521701
N-[4-[(4-fluorophenyl)methylamino]-4-oxobutan-2-yl]benzamide
CID 51195280
N-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]-4-oxobutan-2-yl]benzamide
CID 134029595
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
4-phenyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]butanamide
CID 60521527
2-(4-pyrrol-1-ylphenyl)-N-[(4-thiomorpholin-4-ylphenyl)methyl]acetamide
CID 55854175
N-[4-[(6-methoxynaphthalen-2-yl)methylamino]-4-oxobutan-2-yl]benzamide
CID 51317181
N-[(4-thiomorpholin-4-ylphenyl)methyl]octanamide
CID 60521526
N-[(2R)-4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 51648995
N-[4-(cyclopropylmethylamino)-4-oxobutan-2-yl]benzamide
CID 24667186
N-[4-[(2-hydroxy-2-phenylpropyl)amino]-4-oxobutan-2-yl]benzamide
CID 111334880
2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide?
The IUPAC name of N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide (CID 55854816) is N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide.
What is the SMILES notation for N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide?
The canonical SMILES for N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide is CC(CC(=O)NCc1ccc(N2CCSCC2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide?
The InChIKey is CBVAADARHHHANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-17(24-22(27)19-5-3-2-4-6-19)15-21(26)23-16-18-7-9-20(10-8-18)25-11-13-28-14-12-25/h2-10,17H,11-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide?
N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[(4-thiomorpholin-4-ylphenyl)methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55854816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).