5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

C15H13N5O4S — CID 5495969

IUPAC5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NCCc2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H13N5O4S/c21-13(11-6-7-12(24-11)20(22)23)17-15-19-18-14(25-15)16-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,18)(H,17,19,21)
InChIKeyBCLSRMPXYGJJOO-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.95
Rot. Bonds7

About 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide

5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 5495969) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID5495969
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Name5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NCCc2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H13N5O4S/c21-13(11-6-7-12(24-11)20(22)23)17-15-19-18-14(25-15)16-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,18)(H,17,19,21)
InChIKeyBCLSRMPXYGJJOO-UHFFFAOYSA-N
XLogP2.95
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 5495969) is 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Nc1nnc(NCCc2ccccc2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is BCLSRMPXYGJJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c21-13(11-6-7-12(24-11)20(22)23)17-15-19-18-14(25-15)16-9-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,18)(H,17,19,21).
What are the key properties of 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 359.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5495969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).