N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

C11H17ClN4O3S2 — CID 106839517

IUPACN-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCC(C(C)Cl)CC2)s1
InChIInChI=1S/C11H17ClN4O3S2/c1-7(12)9-3-5-16(6-4-9)21(18,19)11-15-14-10(20-11)13-8(2)17/h7,9H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyJLAYKBGZWWZWFO-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.52
Rot. Bonds4

About N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 106839517) has the molecular formula C11H17ClN4O3S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID106839517
Molecular FormulaC11H17ClN4O3S2
Molecular Weight352.87 g/mol
Exact Mass352.04
IUPAC NameN-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)N2CCC(C(C)Cl)CC2)s1
InChIInChI=1S/C11H17ClN4O3S2/c1-7(12)9-3-5-16(6-4-9)21(18,19)11-15-14-10(20-11)13-8(2)17/h7,9H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyJLAYKBGZWWZWFO-UHFFFAOYSA-N
XLogP1.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-chloropyrrolidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 113383321
N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)acetamide
CID 56919403
N-[5-[4-(2-oxopropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110665646
N-[5-[4-(2,2-dimethylpropyl)piperazin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110308658
N-[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110300305
N-[5-(1,3-oxazinan-3-ylsulfonyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 110739746
N-[5-[2-(aminomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 116640179
N-[5-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 110418588
N-[5-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 102783714
2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylpiperidin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 22517544
N-[5-[2-(bromomethyl)azepan-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide
CID 116639673
N-[5-[cyclopropyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110726801

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide (CID 106839517) is N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)N2CCC(C(C)Cl)CC2)s1.
What is the InChIKey of N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JLAYKBGZWWZWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O3S2/c1-7(12)9-3-5-16(6-4-9)21(18,19)11-15-14-10(20-11)13-8(2)17/h7,9H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 352.87 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(1-chloroethyl)piperidin-1-yl]sulfonyl-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 106839517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).