6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride

C19H27ClN4S — CID 154663086

IUPAC6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride
SMILESCl.NC1CC2(C1)CC(CN1CCN(c3nsc4ccccc34)CC1)C2
InChIInChI=1S/C19H26N4S.ClH/c20-15-11-19(12-15)9-14(10-19)13-22-5-7-23(8-6-22)18-16-3-1-2-4-17(16)24-21-18;/h1-4,14-15H,5-13,20H2;1H
InChIKeyZDTOKMVHBSXQGT-UHFFFAOYSA-N
MW378.97 g/mol
LogP3.36
Rot. Bonds3

About 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride

6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride (PubChem CID 154663086) has the molecular formula C19H27ClN4S and a molecular weight of 378.97 g/mol. Its IUPAC name is 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride
PubChem CID154663086
Molecular FormulaC19H27ClN4S
Molecular Weight378.97 g/mol
Exact Mass378.16
IUPAC Name6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride
SMILESCl.NC1CC2(C1)CC(CN1CCN(c3nsc4ccccc34)CC1)C2
InChIInChI=1S/C19H26N4S.ClH/c20-15-11-19(12-15)9-14(10-19)13-22-5-7-23(8-6-22)18-16-3-1-2-4-17(16)24-21-18;/h1-4,14-15H,5-13,20H2;1H
InChIKeyZDTOKMVHBSXQGT-UHFFFAOYSA-N
XLogP3.36
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride with MolForge

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Related Compounds

2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-amine;hydrochloride
CID 71643811
2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 67444593
3-[4-(cyclohexylmethyl)piperazin-1-yl]-1,2-benzothiazole;(4R)-4,6-diethyl-2-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 145490086
[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 71644812
[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
CID 97165642
[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
CID 125390269
[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
4-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 67446128

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride?
The IUPAC name of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride (CID 154663086) is 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride.
What is the SMILES notation for 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride?
The canonical SMILES for 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride is Cl.NC1CC2(C1)CC(CN1CCN(c3nsc4ccccc34)CC1)C2.
What is the InChIKey of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride?
The InChIKey is ZDTOKMVHBSXQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4S.ClH/c20-15-11-19(12-15)9-14(10-19)13-22-5-7-23(8-6-22)18-16-3-1-2-4-17(16)24-21-18;/h1-4,14-15H,5-13,20H2;1H.
What are the key properties of 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride?
6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride has a molecular weight of 378.97 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]spiro[3.3]heptan-2-amine;hydrochloride is sourced from PubChem (CID 154663086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).