bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate

C50H60N10O5S4 — CID 88824310

IUPACbis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
SMILESO.O=C(CN1CCSCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCSCC4)cc3nc2c1.O=C(CN1CCSCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCSCC4)cc3nc2c1
InChIInChI=1S/2C25H29N5O2S2.H2O/c2*31-24(16-29-5-9-33-10-6-29)26-20-3-1-18-13-19-2-4-21(15-23(19)28-22(18)14-20)27-25(32)17-30-7-11-34-12-8-30;/h2*1-4,13-15H,5-12,16-17H2,(H,26,31)(H,27,32);1H2
InChIKeyQEVAHKUCVSEYBQ-UHFFFAOYSA-N
MW1009.36 g/mol
LogP5.90
Rot. Bonds12

About bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate

bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate (PubChem CID 88824310) has the molecular formula C50H60N10O5S4 and a molecular weight of 1009.36 g/mol. Its IUPAC name is bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate.

Molecular Properties

Compound Namebis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
PubChem CID88824310
Molecular FormulaC50H60N10O5S4
Molecular Weight1009.36 g/mol
Exact Mass1008.36
IUPAC Namebis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate
SMILESO.O=C(CN1CCSCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCSCC4)cc3nc2c1.O=C(CN1CCSCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCSCC4)cc3nc2c1
InChIInChI=1S/2C25H29N5O2S2.H2O/c2*31-24(16-29-5-9-33-10-6-29)26-20-3-1-18-13-19-2-4-21(15-23(19)28-22(18)14-20)27-25(32)17-30-7-11-34-12-8-30;/h2*1-4,13-15H,5-12,16-17H2,(H,26,31)(H,27,32);1H2
InChIKeyQEVAHKUCVSEYBQ-UHFFFAOYSA-N
XLogP5.90
TPSA186.64 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.36
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-yl-N-[6-[(2-morpholin-4-ylacetyl)amino]acridin-3-yl]acetamide;dihydrate;trihydrochloride
CID 21438204
2-(4-hydroxypiperidin-1-yl)-N-[6-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]acridin-3-yl]acetamide;hydrate
CID 21438217
N-(3-amino-4-chlorophenyl)-2-thiomorpholin-4-ylacetamide
CID 28786787
N-(3-amino-4-fluorophenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61418614
3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide
CID 24963056
N-(1H-indazol-6-yl)-2-piperidin-1-ylacetamide
CID 4205198
N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61419450
N-isoquinolin-6-yl-2-piperidin-1-ylacetamide
CID 134249863
3-[(2S)-2-fluoropyrrolidin-1-yl]-N-[6-[3-[(2S)-2-fluoropyrrolidin-1-yl]propanoylamino]acridin-3-yl]propanamide
CID 53344206
N-(3-methylphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetamide
CID 171327671
N-(pyridin-4-ylmethylideneamino)-2-thiomorpholin-4-ylacetamide
CID 139238171
N-(2,3-dihydro-1H-inden-5-yl)-2-pyrrolidin-1-ylacetamide
CID 1429488

Frequently Asked Questions

What is the IUPAC name of bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate?
The IUPAC name of bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate (CID 88824310) is bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate.
What is the SMILES notation for bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate?
The canonical SMILES for bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate is O.O=C(CN1CCSCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCSCC4)cc3nc2c1.O=C(CN1CCSCC1)Nc1ccc2cc3ccc(NC(=O)CN4CCSCC4)cc3nc2c1.
What is the InChIKey of bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate?
The InChIKey is QEVAHKUCVSEYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29N5O2S2.H2O/c2*31-24(16-29-5-9-33-10-6-29)26-20-3-1-18-13-19-2-4-21(15-23(19)28-22(18)14-20)27-25(32)17-30-7-11-34-12-8-30;/h2*1-4,13-15H,5-12,16-17H2,(H,26,31)(H,27,32);1H2.
What are the key properties of bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate?
bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate has a molecular weight of 1009.36 g/mol, XLogP of 5.90, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-thiomorpholin-4-yl-N-[6-[(2-thiomorpholin-4-ylacetyl)amino]acridin-3-yl]acetamide);hydrate is sourced from PubChem (CID 88824310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).