N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide

C15H17N5O5S — CID 118716296

IUPACN'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)NO
InChIInChI=1S/C15H17N5O5S/c21-12(4-2-1-3-5-13(22)19-23)16-15-18-17-14(26-15)10-6-8-11(9-7-10)20(24)25/h6-9,23H,1-5H2,(H,19,22)(H,16,18,21)
InChIKeyIFANWMNTQVWYIR-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.51
Rot. Bonds9

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

N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (PubChem CID 118716296) has the molecular formula C15H17N5O5S and a molecular weight of 379.40 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
PubChem CID118716296
Molecular FormulaC15H17N5O5S
Molecular Weight379.40 g/mol
Exact Mass379.10
IUPAC NameN'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)NO
InChIInChI=1S/C15H17N5O5S/c21-12(4-2-1-3-5-13(22)19-23)16-15-18-17-14(26-15)10-6-8-11(9-7-10)20(24)25/h6-9,23H,1-5H2,(H,19,22)(H,16,18,21)
InChIKeyIFANWMNTQVWYIR-UHFFFAOYSA-N
XLogP2.51
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (CID 118716296) is N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is O=C(CCCCCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1)NO.
What is the InChIKey of N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The InChIKey is IFANWMNTQVWYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5S/c21-12(4-2-1-3-5-13(22)19-23)16-15-18-17-14(26-15)10-6-8-11(9-7-10)20(24)25/h6-9,23H,1-5H2,(H,19,22)(H,16,18,21).
What are the key properties of N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide has a molecular weight of 379.40 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is sourced from PubChem (CID 118716296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).