N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide

C26H43N5O3S — CID 46184581

IUPACN-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide
SMILESO=C(CCCCCCNC(=S)NCc1cccnc1)N(OCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C26H43N5O3S/c32-25(12-6-1-2-7-14-28-26(35)29-22-23-9-8-13-27-21-23)31(24-10-4-3-5-11-24)34-20-17-30-15-18-33-19-16-30/h8-9,13,21,24H,1-7,10-12,14-20,22H2,(H2,28,29,35)
InChIKeyVLKBRUXNJMDSKA-UHFFFAOYSA-N
MW505.73 g/mol
LogP3.42
Rot. Bonds14

About N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide

N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide (PubChem CID 46184581) has the molecular formula C26H43N5O3S and a molecular weight of 505.73 g/mol. Its IUPAC name is N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide
PubChem CID46184581
Molecular FormulaC26H43N5O3S
Molecular Weight505.73 g/mol
Exact Mass505.31
IUPAC NameN-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide
SMILESO=C(CCCCCCNC(=S)NCc1cccnc1)N(OCCN1CCOCC1)C1CCCCC1
InChIInChI=1S/C26H43N5O3S/c32-25(12-6-1-2-7-14-28-26(35)29-22-23-9-8-13-27-21-23)31(24-10-4-3-5-11-24)34-20-17-30-15-18-33-19-16-30/h8-9,13,21,24H,1-7,10-12,14-20,22H2,(H2,28,29,35)
InChIKeyVLKBRUXNJMDSKA-UHFFFAOYSA-N
XLogP3.42
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.73
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
CID 44123681
1-[6-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46183166
N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamoylamino)heptanamide
CID 46184344
1-[7-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]heptyl]-3-(pyridin-3-ylmethyl)urea
CID 46185873
1-[6-[Cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46186393
N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide
CID 72734880
N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide
CID 72734881
7-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
CID 72735059
1-[5-[Cyclohexyl(2-morpholin-4-ylethoxy)sulfamoyl]pentyl]-3-(pyridin-3-ylmethyl)urea
CID 46185872
1-[6-[Cyclobutyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 46186395
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(2-methoxyethyl)acetamide
CID 5152118
[(1R)-3-methyl-1-[[(2S)-2-(morpholine-4-carbonylamino)-3-pyridin-3-ylpropanoyl]amino]butyl]boronic acid
CID 44582939

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide?
The IUPAC name of N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide (CID 46184581) is N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide.
What is the SMILES notation for N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide?
The canonical SMILES for N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide is O=C(CCCCCCNC(=S)NCc1cccnc1)N(OCCN1CCOCC1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide?
The InChIKey is VLKBRUXNJMDSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O3S/c32-25(12-6-1-2-7-14-28-26(35)29-22-23-9-8-13-27-21-23)31(24-10-4-3-5-11-24)34-20-17-30-15-18-33-19-16-30/h8-9,13,21,24H,1-7,10-12,14-20,22H2,(H2,28,29,35).
What are the key properties of N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide?
N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide has a molecular weight of 505.73 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide is sourced from PubChem (CID 46184581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).