N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

C17H21N5O5S — CID 171350047

IUPACN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCOCC(NC(=O)C(C)C)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H21N5O5S/c1-10(2)15(23)18-13(9-27-3)16(24)19-17-21-20-14(28-17)8-11-4-6-12(7-5-11)22(25)26/h4-7,10,13H,8-9H2,1-3H3,(H,18,23)(H,19,21,24)
InChIKeyIJTNSOILMGGGCG-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.76
Rot. Bonds9

About N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide

N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 171350047) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID171350047
Molecular FormulaC17H21N5O5S
Molecular Weight407.45 g/mol
Exact Mass407.13
IUPAC NameN-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCOCC(NC(=O)C(C)C)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C17H21N5O5S/c1-10(2)15(23)18-13(9-27-3)16(24)19-17-21-20-14(28-17)8-11-4-6-12(7-5-11)22(25)26/h4-7,10,13H,8-9H2,1-3H3,(H,18,23)(H,19,21,24)
InChIKeyIJTNSOILMGGGCG-UHFFFAOYSA-N
XLogP1.76
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.76
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'}

Analyze N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 171350047) is N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is COCC(NC(=O)C(C)C)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is IJTNSOILMGGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-10(2)15(23)18-13(9-27-3)16(24)19-17-21-20-14(28-17)8-11-4-6-12(7-5-11)22(25)26/h4-7,10,13H,8-9H2,1-3H3,(H,18,23)(H,19,21,24).
What are the key properties of N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide?
N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 407.45 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 171350047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).