N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide

C22H33N3O3S2 — CID 24648058

IUPACN-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C22H33N3O3S2/c26-22(4-2-1-3-19-7-16-29-30-19)23-20-6-5-18(24-8-12-27-13-9-24)17-21(20)25-10-14-28-15-11-25/h5-6,17,19H,1-4,7-16H2,(H,23,26)
InChIKeyUIEFCBLEOFNPRP-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.01
Rot. Bonds8

About N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide

N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide (PubChem CID 24648058) has the molecular formula C22H33N3O3S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

Compound NameN-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide
PubChem CID24648058
Molecular FormulaC22H33N3O3S2
Molecular Weight451.66 g/mol
Exact Mass451.20
IUPAC NameN-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide
SMILESO=C(CCCCC1CCSS1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C22H33N3O3S2/c26-22(4-2-1-3-19-7-16-29-30-19)23-20-6-5-18(24-8-12-27-13-9-24)17-21(20)25-10-14-28-15-11-25/h5-6,17,19H,1-4,7-16H2,(H,23,26)
InChIKeyUIEFCBLEOFNPRP-UHFFFAOYSA-N
XLogP4.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide
CID 119900958
N-(2,4-dimethoxyphenyl)-5-[(3R)-dithiolan-3-yl]pentanamide
CID 92826449
3-(4-cyanophenyl)-N-(2,4-dimorpholin-4-ylphenyl)propanamide
CID 112803801
N-[2-(2,4-dimorpholin-4-ylanilino)-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 24676971
5-[5-(dithiolan-3-yl)pentanoylamino]-4-hydroxy-7-methoxysulfonyl-3-[(4-piperidin-1-ylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 145321171
N-(2,4-dimorpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 112761839
N-(2,4-dimorpholin-4-ylphenyl)-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 24648015
6-amino-N-(2-morpholin-4-ylphenyl)hexanamide
CID 43708115
N-(2,4-dimorpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4850126
methyl 2-(7-aminoheptanoylamino)-5-morpholin-4-ylbenzoate;dihydrochloride
CID 119840926
(2S)-2-amino-N-(2,4-dimorpholin-4-ylphenyl)butanamide;trihydrochloride
CID 119900951
N-(2-methoxy-5-morpholin-4-ylphenyl)pentanamide
CID 110359739

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide?
The IUPAC name of N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide (CID 24648058) is N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide.
What is the SMILES notation for N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide?
The canonical SMILES for N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide is O=C(CCCCC1CCSS1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1.
What is the InChIKey of N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide?
The InChIKey is UIEFCBLEOFNPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S2/c26-22(4-2-1-3-19-7-16-29-30-19)23-20-6-5-18(24-8-12-27-13-9-24)17-21(20)25-10-14-28-15-11-25/h5-6,17,19H,1-4,7-16H2,(H,23,26).
What are the key properties of N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide?
N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide has a molecular weight of 451.66 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimorpholin-4-ylphenyl)-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 24648058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).