2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one

C15H23ClN4OS — CID 108729706

IUPAC2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C15H23ClN4OS/c1-11(16)14(21)19-7-9-20(10-8-19)15-18-17-13(22-15)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3
InChIKeyZUQOUQKNKJPLJO-UHFFFAOYSA-N
MW342.90 g/mol
LogP2.86
Rot. Bonds3

About 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one

2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108729706) has the molecular formula C15H23ClN4OS and a molecular weight of 342.90 g/mol. Its IUPAC name is 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID108729706
Molecular FormulaC15H23ClN4OS
Molecular Weight342.90 g/mol
Exact Mass342.13
IUPAC Name2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1
InChIInChI=1S/C15H23ClN4OS/c1-11(16)14(21)19-7-9-20(10-8-19)15-18-17-13(22-15)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3
InChIKeyZUQOUQKNKJPLJO-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.90
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 108729682
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-methylprop-2-en-1-one
CID 108729648
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108753398
methyl 2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]benzoate
CID 108729734
[4-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108729633
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108729687
2-(4-chlorophenoxy)-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753488
2-(azepan-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 133365790
1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)ethanone
CID 108810064
N-[4-[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 108729725
[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 108729776
[2-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 108753417

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one (CID 108729706) is 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one is CC(Cl)C(=O)N1CCN(c2nnc(C3CCCCC3)s2)CC1.
What is the InChIKey of 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZUQOUQKNKJPLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4OS/c1-11(16)14(21)19-7-9-20(10-8-19)15-18-17-13(22-15)12-5-3-2-4-6-12/h11-12H,2-10H2,1H3.
What are the key properties of 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one?
2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 342.90 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108729706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).