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

C19H27ClN4O3S — CID 119424027

IUPAC[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1
InChIInChI=1S/C19H26N4O3S.ClH/c20-13-14-5-9-23(10-6-14)19(24)15-7-11-22(12-8-15)18-16-3-1-2-4-17(16)27(25,26)21-18;/h1-4,14-15H,5-13,20H2;1H
InChIKeyDCCKYLZJWUOGCJ-UHFFFAOYSA-N
MW426.97 g/mol
LogP1.47
Rot. Bonds2

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

[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride (PubChem CID 119424027) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
PubChem CID119424027
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1
InChIInChI=1S/C19H26N4O3S.ClH/c20-13-14-5-9-23(10-6-14)19(24)15-7-11-22(12-8-15)18-16-3-1-2-4-17(16)27(25,26)21-18;/h1-4,14-15H,5-13,20H2;1H
InChIKeyDCCKYLZJWUOGCJ-UHFFFAOYSA-N
XLogP1.47
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride (CID 119424027) is [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride is Cl.NCC1CCN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
The InChIKey is DCCKYLZJWUOGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.ClH/c20-13-14-5-9-23(10-6-14)19(24)15-7-11-22(12-8-15)18-16-3-1-2-4-17(16)27(25,26)21-18;/h1-4,14-15H,5-13,20H2;1H.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride?
[4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119424027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).