N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide

C11H10N4O3S — CID 546707

IUPACN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O3S/c1-2-9(16)12-11-14-13-10(19-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,14,16)
InChIKeyUBXVMQXYVMUJRJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.46
Rot. Bonds4

About N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide

N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 546707) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID546707
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O3S/c1-2-9(16)12-11-14-13-10(19-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,14,16)
InChIKeyUBXVMQXYVMUJRJ-UHFFFAOYSA-N
XLogP2.46
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 546707) is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UBXVMQXYVMUJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-2-9(16)12-11-14-13-10(19-11)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,14,16).
What are the key properties of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 278.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 546707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).