N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide

C20H27N5O4S — CID 118716298

IUPACN'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2ccc(N3CCOCC3)cc2)s1)NO
InChIInChI=1S/C20H27N5O4S/c26-17(5-3-1-2-4-6-18(27)24-28)21-20-23-22-19(30-20)15-7-9-16(10-8-15)25-11-13-29-14-12-25/h7-10,28H,1-6,11-14H2,(H,24,27)(H,21,23,26)
InChIKeyDMWVMQHFEBZGDB-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.83
Rot. Bonds10

About N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide

N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide (PubChem CID 118716298) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
PubChem CID118716298
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2ccc(N3CCOCC3)cc2)s1)NO
InChIInChI=1S/C20H27N5O4S/c26-17(5-3-1-2-4-6-18(27)24-28)21-20-23-22-19(30-20)15-7-9-16(10-8-15)25-11-13-29-14-12-25/h7-10,28H,1-6,11-14H2,(H,24,27)(H,21,23,26)
InChIKeyDMWVMQHFEBZGDB-UHFFFAOYSA-N
XLogP2.83
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.83
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': '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-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide (CID 118716298) is N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide is O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(N3CCOCC3)cc2)s1)NO.
What is the InChIKey of N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The InChIKey is DMWVMQHFEBZGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S/c26-17(5-3-1-2-4-6-18(27)24-28)21-20-23-22-19(30-20)15-7-9-16(10-8-15)25-11-13-29-14-12-25/h7-10,28H,1-6,11-14H2,(H,24,27)(H,21,23,26).
What are the key properties of N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
N'-hydroxy-N-[5-(4-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide has a molecular weight of 433.53 g/mol, XLogP of 2.83, 10 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-morpholin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide is sourced from PubChem (CID 118716298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).