(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride

C18H25ClN4O3S — CID 119381671

IUPAC(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C1
InChIInChI=1S/C18H24N4O3S.ClH/c19-14-4-3-9-22(12-14)18(23)13-7-10-21(11-8-13)17-15-5-1-2-6-16(15)26(24,25)20-17;/h1-2,5-6,13-14H,3-4,7-12,19H2;1H
InChIKeyCCKJSNJAECXKLX-UHFFFAOYSA-N
MW412.94 g/mol
LogP1.22
Rot. Bonds1

About (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride (PubChem CID 119381671) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
PubChem CID119381671
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C1
InChIInChI=1S/C18H24N4O3S.ClH/c19-14-4-3-9-22(12-14)18(23)13-7-10-21(11-8-13)17-15-5-1-2-6-16(15)26(24,25)20-17;/h1-2,5-6,13-14H,3-4,7-12,19H2;1H
InChIKeyCCKJSNJAECXKLX-UHFFFAOYSA-N
XLogP1.22
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride (CID 119381671) is (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride is Cl.NC1CCCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
The InChIKey is CCKJSNJAECXKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.ClH/c19-14-4-3-9-22(12-14)18(23)13-7-10-21(11-8-13)17-15-5-1-2-6-16(15)26(24,25)20-17;/h1-2,5-6,13-14H,3-4,7-12,19H2;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119381671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).