N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide

C15H24N4O2S — CID 940624

IUPACN-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1
InChIInChI=1S/C15H24N4O2S/c1-11-18-19-15(22-11)17-14(21)10-9-13(20)16-12-7-5-3-2-4-6-8-12/h12H,2-10H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyPAXOJMQFCZPTNG-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.79
Rot. Bonds5

About N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide

N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide (PubChem CID 940624) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide
PubChem CID940624
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC NameN-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide
SMILESCc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1
InChIInChI=1S/C15H24N4O2S/c1-11-18-19-15(22-11)17-14(21)10-9-13(20)16-12-7-5-3-2-4-6-8-12/h12H,2-10H2,1H3,(H,16,20)(H,17,19,21)
InChIKeyPAXOJMQFCZPTNG-UHFFFAOYSA-N
XLogP2.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide?
The IUPAC name of N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide (CID 940624) is N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide.
What is the SMILES notation for N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide?
The canonical SMILES for N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide is Cc1nnc(NC(=O)CCC(=O)NC2CCCCCCC2)s1.
What is the InChIKey of N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide?
The InChIKey is PAXOJMQFCZPTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11-18-19-15(22-11)17-14(21)10-9-13(20)16-12-7-5-3-2-4-6-8-12/h12H,2-10H2,1H3,(H,16,20)(H,17,19,21).
What are the key properties of N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide?
N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide has a molecular weight of 324.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-N'-(5-methyl-1,3,4-thiadiazol-2-yl)butanediamide is sourced from PubChem (CID 940624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).