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

C22H19N5O4S — CID 5495951

IUPACN-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCCC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H19N5O4S/c28-20(18-11-12-19(31-18)27(29)30)24-22-26-25-21(32-22)23-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,23,25)(H,24,26,28)
InChIKeyMAMXEHFVRAAUJA-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.93
Rot. Bonds9

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

N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (PubChem CID 5495951) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
PubChem CID5495951
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC NameN-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1nnc(NCCC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H19N5O4S/c28-20(18-11-12-19(31-18)27(29)30)24-22-26-25-21(32-22)23-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,23,25)(H,24,26,28)
InChIKeyMAMXEHFVRAAUJA-UHFFFAOYSA-N
XLogP4.93
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.93
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-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide (CID 5495951) is N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is O=C(Nc1nnc(NCCC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
The InChIKey is MAMXEHFVRAAUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c28-20(18-11-12-19(31-18)27(29)30)24-22-26-25-21(32-22)23-14-13-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,23,25)(H,24,26,28).
What are the key properties of N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide?
N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,3-diphenylpropylamino)-1,3,4-thiadiazol-2-yl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 5495951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).