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

C21H17N5O4S — CID 5495953

IUPACN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C21H17N5O4S/c27-19(17-11-12-18(30-17)26(28)29)23-21-25-24-20(31-21)22-13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16H,13H2,(H,22,24)(H,23,25,27)
InChIKeyGYHTVMVTADTLBE-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.54
Rot. Bonds8

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

N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495953) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495953
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC NameN-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C21H17N5O4S/c27-19(17-11-12-18(30-17)26(28)29)23-21-25-24-20(31-21)22-13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16H,13H2,(H,22,24)(H,23,25,27)
InChIKeyGYHTVMVTADTLBE-UHFFFAOYSA-N
XLogP4.54
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.54
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-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495953) is N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NCC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is GYHTVMVTADTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-19(17-11-12-18(30-17)26(28)29)23-21-25-24-20(31-21)22-13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,16H,13H2,(H,22,24)(H,23,25,27).
What are the key properties of N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).