4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide

C22H26ClN5O5S — CID 90846289

IUPAC4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
SMILESCS(N)(=O)=CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C22H26ClN5O5S/c1-34(24,32)13-10-19(27-22(31)26-17-4-2-15(23)3-5-17)21(30)25-16-6-8-18(9-7-16)28-11-12-33-14-20(28)29/h2-9,13,19H,10-12,14H2,1H3,(H2,24,32)(H,25,30)(H2,26,27,31)
InChIKeyPSKSAIMRGOJPFX-UHFFFAOYSA-N
MW508.00 g/mol
LogP1.81
Rot. Bonds7

About 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide

4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide (PubChem CID 90846289) has the molecular formula C22H26ClN5O5S and a molecular weight of 508.00 g/mol. Its IUPAC name is 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
PubChem CID90846289
Molecular FormulaC22H26ClN5O5S
Molecular Weight508.00 g/mol
Exact Mass507.13
IUPAC Name4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
SMILESCS(N)(=O)=CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
InChIInChI=1S/C22H26ClN5O5S/c1-34(24,32)13-10-19(27-22(31)26-17-4-2-15(23)3-5-17)21(30)25-16-6-8-18(9-7-16)28-11-12-33-14-20(28)29/h2-9,13,19H,10-12,14H2,1H3,(H2,24,32)(H,25,30)(H2,26,27,31)
InChIKeyPSKSAIMRGOJPFX-UHFFFAOYSA-N
XLogP1.81
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-methylsulfonylpentanamide
CID 77168320
2-[(4-bromophenyl)carbamoylamino]-3-(4-hydroxyphenyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 174777612
(2R)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfonyl-2-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
CID 67012614
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide
CID 174777568
2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 69439819
CID 162294958
CID 162294958
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanediamide
CID 69437433
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
2-amino-N-[4-(3-oxomorpholin-4-yl)phenyl]-2-phenylacetamide
CID 69444352
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
CID 68885043
N-[(2R)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]-5-chlorothiophene-2-carboxamide
CID 90883840

Frequently Asked Questions

What is the IUPAC name of 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide?
The IUPAC name of 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide (CID 90846289) is 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide.
What is the SMILES notation for 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide?
The canonical SMILES for 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide is CS(N)(=O)=CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.
What is the InChIKey of 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide?
The InChIKey is PSKSAIMRGOJPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O5S/c1-34(24,32)13-10-19(27-22(31)26-17-4-2-15(23)3-5-17)21(30)25-16-6-8-18(9-7-16)28-11-12-33-14-20(28)29/h2-9,13,19H,10-12,14H2,1H3,(H2,24,32)(H,25,30)(H2,26,27,31).
What are the key properties of 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide?
4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide has a molecular weight of 508.00 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide is sourced from PubChem (CID 90846289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).