N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

C18H13N5O4S — CID 5495937

IUPACN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H13N5O4S/c24-16(14-8-9-15(27-14)23(25)26)20-18-22-21-17(28-18)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,19,21)(H,20,22,24)
InChIKeyXPCBCKDFHQEXSO-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.06
Rot. Bonds6

About N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide

N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495937) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495937
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC NameN-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C18H13N5O4S/c24-16(14-8-9-15(27-14)23(25)26)20-18-22-21-17(28-18)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,19,21)(H,20,22,24)
InChIKeyXPCBCKDFHQEXSO-UHFFFAOYSA-N
XLogP4.06
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.06
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 N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495937) is N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NCc2cccc3ccccc23)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is XPCBCKDFHQEXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c24-16(14-8-9-15(27-14)23(25)26)20-18-22-21-17(28-18)19-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9H,10H2,(H,19,21)(H,20,22,24).
What are the key properties of N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 395.40 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).