4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide

C21H32N4OS — CID 509443

IUPAC4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCCCCCCCCNc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C21H32N4OS/c1-3-4-5-6-7-8-9-10-11-16-22-20-24-25-21(27-20)23-19(26)18-14-12-17(2)13-15-18/h12-15H,3-11,16H2,1-2H3,(H,22,24)(H,23,25,26)
InChIKeyDPUVSNONLWYMOD-UHFFFAOYSA-N
MW388.58 g/mol
LogP6.04
Rot. Bonds13

About 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 509443) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID509443
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCCCCCCCCCCNc1nnc(NC(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C21H32N4OS/c1-3-4-5-6-7-8-9-10-11-16-22-20-24-25-21(27-20)23-19(26)18-14-12-17(2)13-15-18/h12-15H,3-11,16H2,1-2H3,(H,22,24)(H,23,25,26)
InChIKeyDPUVSNONLWYMOD-UHFFFAOYSA-N
XLogP6.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide (CID 509443) is 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide is CCCCCCCCCCCNc1nnc(NC(=O)c2ccc(C)cc2)s1.
What is the InChIKey of 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DPUVSNONLWYMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-3-4-5-6-7-8-9-10-11-16-22-20-24-25-21(27-20)23-19(26)18-14-12-17(2)13-15-18/h12-15H,3-11,16H2,1-2H3,(H,22,24)(H,23,25,26).
What are the key properties of 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 388.58 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 509443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).