5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide

C9H14ClN3O2S — CID 106159481

IUPAC5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(CO)CCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3O2S/c1-6(5-14)3-2-4-11-7(15)8-12-13-9(10)16-8/h6,14H,2-5H2,1H3,(H,11,15)
InChIKeyCKYGKRHMAAFGGD-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.33
Rot. Bonds6

About 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 106159481) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID106159481
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC Name5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCC(CO)CCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3O2S/c1-6(5-14)3-2-4-11-7(15)8-12-13-9(10)16-8/h6,14H,2-5H2,1H3,(H,11,15)
InChIKeyCKYGKRHMAAFGGD-UHFFFAOYSA-N
XLogP1.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.33
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 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide (CID 106159481) is 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide is CC(CO)CCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CKYGKRHMAAFGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-6(5-14)3-2-4-11-7(15)8-12-13-9(10)16-8/h6,14H,2-5H2,1H3,(H,11,15).
What are the key properties of 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 263.75 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-hydroxy-4-methylpentyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 106159481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).