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

C14H17N5O4S — CID 5495941

IUPACN-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NC2CCCCCC2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H17N5O4S/c20-12(10-7-8-11(23-10)19(21)22)16-14-18-17-13(24-14)15-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,15,17)(H,16,18,20)
InChIKeyMWLNGBNXFOFHCU-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.43
Rot. Bonds5

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

N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495941) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495941
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC NameN-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NC2CCCCCC2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H17N5O4S/c20-12(10-7-8-11(23-10)19(21)22)16-14-18-17-13(24-14)15-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,15,17)(H,16,18,20)
InChIKeyMWLNGBNXFOFHCU-UHFFFAOYSA-N
XLogP3.43
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.43
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-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495941) is N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NC2CCCCCC2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is MWLNGBNXFOFHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4S/c20-12(10-7-8-11(23-10)19(21)22)16-14-18-17-13(24-14)15-9-5-3-1-2-4-6-9/h7-9H,1-6H2,(H,15,17)(H,16,18,20).
What are the key properties of N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 351.39 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).