N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide

C23H23N5O2S — CID 509346

IUPACN-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)Nc1nnc(NCCNc2ccccc2)s1
InChIInChI=1S/C23H23N5O2S/c1-2-30-19-13-12-16-8-6-7-11-18(16)20(19)21(29)26-23-28-27-22(31-23)25-15-14-24-17-9-4-3-5-10-17/h3-13,24H,2,14-15H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyKBAPIGUJSNRSMP-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.87
Rot. Bonds9

About N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide

N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide (PubChem CID 509346) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide
PubChem CID509346
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)Nc1nnc(NCCNc2ccccc2)s1
InChIInChI=1S/C23H23N5O2S/c1-2-30-19-13-12-16-8-6-7-11-18(16)20(19)21(29)26-23-28-27-22(31-23)25-15-14-24-17-9-4-3-5-10-17/h3-13,24H,2,14-15H2,1H3,(H,25,27)(H,26,28,29)
InChIKeyKBAPIGUJSNRSMP-UHFFFAOYSA-N
XLogP4.87
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide?
The IUPAC name of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide (CID 509346) is N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)Nc1nnc(NCCNc2ccccc2)s1.
What is the InChIKey of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide?
The InChIKey is KBAPIGUJSNRSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-2-30-19-13-12-16-8-6-7-11-18(16)20(19)21(29)26-23-28-27-22(31-23)25-15-14-24-17-9-4-3-5-10-17/h3-13,24H,2,14-15H2,1H3,(H,25,27)(H,26,28,29).
What are the key properties of N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide?
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 509346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).