[4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone

C9H13ClN4OS — CID 65215381

IUPAC[4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
SMILESO=C(c1cnns1)N1CCN(CCCl)CC1
InChIInChI=1S/C9H13ClN4OS/c10-1-2-13-3-5-14(6-4-13)9(15)8-7-11-12-16-8/h7H,1-6H2
InChIKeyKJXFTSMXZZZZCG-UHFFFAOYSA-N
MW260.75 g/mol
LogP0.53
Rot. Bonds3

About [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone

[4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone (PubChem CID 65215381) has the molecular formula C9H13ClN4OS and a molecular weight of 260.75 g/mol. Its IUPAC name is [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
PubChem CID65215381
Molecular FormulaC9H13ClN4OS
Molecular Weight260.75 g/mol
Exact Mass260.05
IUPAC Name[4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
SMILESO=C(c1cnns1)N1CCN(CCCl)CC1
InChIInChI=1S/C9H13ClN4OS/c10-1-2-13-3-5-14(6-4-13)9(15)8-7-11-12-16-8/h7H,1-6H2
InChIKeyKJXFTSMXZZZZCG-UHFFFAOYSA-N
XLogP0.53
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 50.53
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

3-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 43522672
[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 63657795
[4-(hydroxymethyl)piperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 60958313
2-methyl-2-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanenitrile
CID 65215302
2-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanoic acid
CID 62315838
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone
CID 56814548
(4-chloro-3-methylpiperidin-1-yl)-(thiadiazol-5-yl)methanone
CID 114683044
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349
(4-bromophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 63395617
3-methyl-1-(thiadiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55166836
(4-piperidin-1-ylsulfonylpiperidin-1-yl)-(thiadiazol-5-yl)methanone
CID 139019899

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone?
The IUPAC name of [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone (CID 65215381) is [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone?
The canonical SMILES for [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone is O=C(c1cnns1)N1CCN(CCCl)CC1.
What is the InChIKey of [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone?
The InChIKey is KJXFTSMXZZZZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4OS/c10-1-2-13-3-5-14(6-4-13)9(15)8-7-11-12-16-8/h7H,1-6H2.
What are the key properties of [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone?
[4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone has a molecular weight of 260.75 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroethyl)piperazin-1-yl]-(thiadiazol-5-yl)methanone is sourced from PubChem (CID 65215381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).