[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate

C21H22Cl2N4O4S2 — CID 87123372

IUPAC[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCCC1CCNCC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1
InChIInChI=1S/C21H22Cl2N4O4S2/c22-15-2-1-3-16(23)19(15)33(29,30)31-14-4-5-17-18(12-14)32-21(26-17)27-20(28)25-11-8-13-6-9-24-10-7-13/h1-5,12-13,24H,6-11H2,(H2,25,26,27,28)
InChIKeyLCZWNMXPQFSIFA-UHFFFAOYSA-N
MW529.47 g/mol
LogP4.88
Rot. Bonds7

About [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate

[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 87123372) has the molecular formula C21H22Cl2N4O4S2 and a molecular weight of 529.47 g/mol. Its IUPAC name is [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
PubChem CID87123372
Molecular FormulaC21H22Cl2N4O4S2
Molecular Weight529.47 g/mol
Exact Mass528.05
IUPAC Name[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
SMILESO=C(NCCC1CCNCC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1
InChIInChI=1S/C21H22Cl2N4O4S2/c22-15-2-1-3-16(23)19(15)33(29,30)31-14-4-5-17-18(12-14)32-21(26-17)27-20(28)25-11-8-13-6-9-24-10-7-13/h1-5,12-13,24H,6-11H2,(H2,25,26,27,28)
InChIKeyLCZWNMXPQFSIFA-UHFFFAOYSA-N
XLogP4.88
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate with MolForge

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Related Compounds

[2-[2-(azepan-1-yl)ethylcarbamoylamino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 87123360
4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
CID 87123377
[2-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate
CID 163775751
[2-(3-piperidin-4-ylpropanoylamino)-1,3-benzothiazol-6-yl] 4-[2-(ethylamino)ethylamino]benzenesulfonate
CID 11541433
1-(2,3-dichlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 4206727
[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123396
[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl] 2-amino-4-methylbenzenesulfonate
CID 142685326
2-chloro-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]-5-[[(3S)-piperidin-3-yl]methoxy]benzamide
CID 86632778
[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123409
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
1-(6-benzoyl-1H-benzimidazol-2-yl)-3-(2-piperidin-4-ylethyl)urea
CID 66552583

Frequently Asked Questions

What is the IUPAC name of [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate (CID 87123372) is [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate is O=C(NCCC1CCNCC1)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1.
What is the InChIKey of [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is LCZWNMXPQFSIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4S2/c22-15-2-1-3-16(23)19(15)33(29,30)31-14-4-5-17-18(12-14)32-21(26-17)27-20(28)25-11-8-13-6-9-24-10-7-13/h1-5,12-13,24H,6-11H2,(H2,25,26,27,28).
What are the key properties of [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate?
[2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate has a molecular weight of 529.47 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-piperidin-4-ylethylcarbamoylamino)-1,3-benzothiazol-6-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 87123372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).