2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

C26H28N4O4S — CID 87448150

IUPAC2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cccnc1OCCN1CCOCC1
InChIInChI=1S/C26H28N4O4S/c31-24(23-10-5-11-27-25(23)33-17-14-30-12-15-32-16-13-30)29-26(35)28-21-8-4-9-22(18-21)34-19-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2,(H2,28,29,31,35)
InChIKeyXGEOVDDNCGJHOC-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.50
Rot. Bonds9

About 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide

2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 87448150) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID87448150
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cccnc1OCCN1CCOCC1
InChIInChI=1S/C26H28N4O4S/c31-24(23-10-5-11-27-25(23)33-17-14-30-12-15-32-16-13-30)29-26(35)28-21-8-4-9-22(18-21)34-19-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2,(H2,28,29,31,35)
InChIKeyXGEOVDDNCGJHOC-UHFFFAOYSA-N
XLogP3.50
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700783
2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide
CID 87448499
2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
CID 87447399
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 68650109
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205909
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
dimethyl 3-[3-(2-morpholin-4-ylethoxy)anilino]benzene-1,2-dicarboxylate
CID 58307153
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
2-piperidin-1-ylethyl N-(3-phenylmethoxyphenyl)carbamate;hydrochloride
CID 138398426
5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 21041806

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide (CID 87448150) is 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1cccc(OCc2ccccc2)c1)c1cccnc1OCCN1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is XGEOVDDNCGJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c31-24(23-10-5-11-27-25(23)33-17-14-30-12-15-32-16-13-30)29-26(35)28-21-8-4-9-22(18-21)34-19-20-6-2-1-3-7-20/h1-11,18H,12-17,19H2,(H2,28,29,31,35).
What are the key properties of 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide?
2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 87448150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).