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

C17H15N5O4S — CID 5495962

IUPAC5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NC2CCCc3ccccc32)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H15N5O4S/c23-15(13-8-9-14(26-13)22(24)25)19-17-21-20-16(27-17)18-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12H,3,5,7H2,(H,18,20)(H,19,21,23)
InChIKeyFOZGFEXSQBNYIJ-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.78
Rot. Bonds5

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

5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (PubChem CID 5495962) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
PubChem CID5495962
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
SMILESO=C(Nc1nnc(NC2CCCc3ccccc32)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C17H15N5O4S/c23-15(13-8-9-14(26-13)22(24)25)19-17-21-20-16(27-17)18-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12H,3,5,7H2,(H,18,20)(H,19,21,23)
InChIKeyFOZGFEXSQBNYIJ-UHFFFAOYSA-N
XLogP3.78
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.78
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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The IUPAC name of 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide (CID 5495962) is 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is O=C(Nc1nnc(NC2CCCc3ccccc32)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
The InChIKey is FOZGFEXSQBNYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c23-15(13-8-9-14(26-13)22(24)25)19-17-21-20-16(27-17)18-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12H,3,5,7H2,(H,18,20)(H,19,21,23).
What are the key properties of 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide?
5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 5495962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).