4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid

C11H18ClN3O4S — CID 67924787

IUPAC4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid
SMILESCCN1CCCC(N2NSC=C2Cl)C1.O=C(O)C(=O)O
InChIInChI=1S/C9H16ClN3S.C2H2O4/c1-2-12-5-3-4-8(6-12)13-9(10)7-14-11-13;3-1(4)2(5)6/h7-8,11H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyPAXZPAPVMBQRPN-UHFFFAOYSA-N
MW323.80 g/mol
LogP1.13
Rot. Bonds2

About 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid

4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid (PubChem CID 67924787) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid.

Molecular Properties

Compound Name4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid
PubChem CID67924787
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC Name4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid
SMILESCCN1CCCC(N2NSC=C2Cl)C1.O=C(O)C(=O)O
InChIInChI=1S/C9H16ClN3S.C2H2O4/c1-2-12-5-3-4-8(6-12)13-9(10)7-14-11-13;3-1(4)2(5)6/h7-8,11H,2-6H2,1H3;(H,3,4)(H,5,6)
InChIKeyPAXZPAPVMBQRPN-UHFFFAOYSA-N
XLogP1.13
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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4-(1-ethylpiperidin-3-yl)-5-oxomorpholine-3-carboxylic acid
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2-(1-ethylpiperidin-3-yl)-2,2-difluoroacetic acid
CID 105460001
1-(1-ethylpiperidin-3-yl)-2-methylbenzimidazole-5-carboxylic acid
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2-(1-ethylpiperidin-3-yl)-5-fluoroindazole-7-carboxamide
CID 24968124
4-(1-ethylpiperidin-3-yl)-5-oxomorpholine-2-carboxylic acid
CID 115102972
6-ethyl-1-(1-ethylpiperidin-3-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64965128
2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
CID 65076537
1-(1-ethylpiperidin-3-yl)piperazine
CID 52992040
2-(1-ethylpiperidin-3-yl)isoindole-1,3-dione
CID 21405570
5-(1-ethylpiperidin-3-yl)benzene-1,3-diol;hydrobromide
CID 70558034

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid?
The IUPAC name of 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid (CID 67924787) is 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid.
What is the SMILES notation for 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid?
The canonical SMILES for 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid is CCN1CCCC(N2NSC=C2Cl)C1.O=C(O)C(=O)O.
What is the InChIKey of 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid?
The InChIKey is PAXZPAPVMBQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S.C2H2O4/c1-2-12-5-3-4-8(6-12)13-9(10)7-14-11-13;3-1(4)2(5)6/h7-8,11H,2-6H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid?
4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid has a molecular weight of 323.80 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-ethylpiperidin-3-yl)-2H-thiadiazole;oxalic acid is sourced from PubChem (CID 67924787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).