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

C13H14N4O3S — CID 695205

IUPAC2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O3S/c1-13(2,3)11(18)14-12-16-15-10(21-12)8-4-6-9(7-5-8)17(19)20/h4-7H,1-3H3,(H,14,16,18)
InChIKeyMHHGMULXFMEBHA-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.10
Rot. Bonds3

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

2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 695205) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID695205
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)(C)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H14N4O3S/c1-13(2,3)11(18)14-12-16-15-10(21-12)8-4-6-9(7-5-8)17(19)20/h4-7H,1-3H3,(H,14,16,18)
InChIKeyMHHGMULXFMEBHA-UHFFFAOYSA-N
XLogP3.10
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.10
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 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 695205) is 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)(C)C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is MHHGMULXFMEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-13(2,3)11(18)14-12-16-15-10(21-12)8-4-6-9(7-5-8)17(19)20/h4-7H,1-3H3,(H,14,16,18).
What are the key properties of 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 306.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 695205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).