N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

C22H37N5O3S2 — CID 12005361

IUPACN-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCCN1CCOCC1
InChIInChI=1S/C22H37N5O3S2/c28-21(23-5-2-6-25-9-13-29-14-10-25)18-24-22(31)27(19-20-4-1-17-32-20)8-3-7-26-11-15-30-16-12-26/h1,4,17H,2-3,5-16,18-19H2,(H,23,28)(H,24,31)
InChIKeyVLGNEDDFYNKMFQ-UHFFFAOYSA-N
MW483.70 g/mol
LogP0.99
Rot. Bonds12

About N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide

N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (PubChem CID 12005361) has the molecular formula C22H37N5O3S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
PubChem CID12005361
Molecular FormulaC22H37N5O3S2
Molecular Weight483.70 g/mol
Exact Mass483.23
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
SMILESO=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCCN1CCOCC1
InChIInChI=1S/C22H37N5O3S2/c28-21(23-5-2-6-25-9-13-29-14-10-25)18-24-22(31)27(19-20-4-1-17-32-20)8-3-7-26-11-15-30-16-12-26/h1,4,17H,2-3,5-16,18-19H2,(H,23,28)(H,24,31)
InChIKeyVLGNEDDFYNKMFQ-UHFFFAOYSA-N
XLogP0.99
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N~1~-butyl-N~2~-{[(3-morpholin-4-ylpropyl)(thien-2-ylmethyl)amino]carbonothioyl}glycinamide
CID 12005419
1-[3-(Morpholin-4-YL)propyl]-3-[2-oxo-2-(pyrrolidin-1-YL)ethyl]-1-[(thiophen-2-YL)methyl]thiourea
CID 16193093
N-cyclopentyl-2-[[3-morpholinopropyl(2-thenyl)thiocarbamoyl]amino]acetamide
CID 16193095
N-[2-(Dimethylamino)ethyl]-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 16193352
3-[2-(Azepan-1-yl)-2-oxoethyl]-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 16193364
N-[3-(Diethylamino)propyl]-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 16193384
N-(1-methyl-2-morpholin-4-yl-2-thien-2-ylethyl)-2-oxo-2-piperidin-1-ylacetamide
CID 20866332
N-Benzyl-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 24789975
N-(2,2-Dimethoxyethyl)-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 16193218
N,N-Diethyl-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 12004842
N-Cyclooctyl-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 12005418
N-[2-(Diethylamino)ethyl]-2-({[3-(morpholin-4-YL)propyl][(thiophen-2-YL)methyl]carbamothioyl}amino)acetamide
CID 16193385

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide (CID 12005361) is N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)NCCCN1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
The InChIKey is VLGNEDDFYNKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O3S2/c28-21(23-5-2-6-25-9-13-29-14-10-25)18-24-22(31)27(19-20-4-1-17-32-20)8-3-7-26-11-15-30-16-12-26/h1,4,17H,2-3,5-16,18-19H2,(H,23,28)(H,24,31).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide?
N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide has a molecular weight of 483.70 g/mol, XLogP of 0.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide is sourced from PubChem (CID 12005361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).