3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide

C18H25ClN4O2S2 — CID 59588791

IUPAC3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCc1ccc2nc(N3CCN(C4CC4)CC3)sc2c1
InChIInChI=1S/C18H25ClN4O2S2/c19-6-1-11-27(24,25)20-13-14-2-5-16-17(12-14)26-18(21-16)23-9-7-22(8-10-23)15-3-4-15/h2,5,12,15,20H,1,3-4,6-11,13H2
InChIKeyYFAHWPLMBXIJDS-UHFFFAOYSA-N
MW429.01 g/mol
LogP2.63
Rot. Bonds8

About 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide

3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide (PubChem CID 59588791) has the molecular formula C18H25ClN4O2S2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide
PubChem CID59588791
Molecular FormulaC18H25ClN4O2S2
Molecular Weight429.01 g/mol
Exact Mass428.11
IUPAC Name3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCc1ccc2nc(N3CCN(C4CC4)CC3)sc2c1
InChIInChI=1S/C18H25ClN4O2S2/c19-6-1-11-27(24,25)20-13-14-2-5-16-17(12-14)26-18(21-16)23-9-7-22(8-10-23)15-3-4-15/h2,5,12,15,20H,1,3-4,6-11,13H2
InChIKeyYFAHWPLMBXIJDS-UHFFFAOYSA-N
XLogP2.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-[4-(oxan-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 172901090
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carbaldehyde
CID 59588794
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 68654949
6-chloro-2-(4-cyclopentylpiperazin-1-yl)-1,3-benzothiazole;hydrochloride
CID 131730289
6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3-benzothiazole
CID 171702282
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-phenylethanesulfonamide
CID 121108365
N-[1-(6-ethyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanesulfonamide
CID 163352944
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
(3aS,6S,6aR)-N,6-dimethyl-5-oxo-N-propyl-4-[6-[(2-trimethylsilylethylsulfonylamino)methyl]-1,3-benzothiazol-2-yl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-sulfonamide
CID 70296185
6-chloro-2-(4-ethylpiperidin-1-yl)-1,3-benzothiazole
CID 71083482
2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6-methyl-1,3-benzothiazole
CID 154582853

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide (CID 59588791) is 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide is O=S(=O)(CCCCl)NCc1ccc2nc(N3CCN(C4CC4)CC3)sc2c1.
What is the InChIKey of 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide?
The InChIKey is YFAHWPLMBXIJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O2S2/c19-6-1-11-27(24,25)20-13-14-2-5-16-17(12-14)26-18(21-16)23-9-7-22(8-10-23)15-3-4-15/h2,5,12,15,20H,1,3-4,6-11,13H2.
What are the key properties of 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide?
3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide has a molecular weight of 429.01 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(4-cyclopropylpiperazin-1-yl)-1,3-benzothiazol-6-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 59588791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).