2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride

C18H22ClN3O3S — CID 119461947

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCC1CCCNC1
InChIInChI=1S/C18H21N3O3S.ClH/c22-17(20-11-13-4-3-9-19-10-13)12-21-15-7-1-5-14-6-2-8-16(18(14)15)25(21,23)24;/h1-2,5-8,13,19H,3-4,9-12H2,(H,20,22);1H
InChIKeyUMTOZXCWYDMHLT-UHFFFAOYSA-N
MW395.91 g/mol
LogP1.89
Rot. Bonds4

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride (PubChem CID 119461947) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
PubChem CID119461947
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCC1CCCNC1
InChIInChI=1S/C18H21N3O3S.ClH/c22-17(20-11-13-4-3-9-19-10-13)12-21-15-7-1-5-14-6-2-8-16(18(14)15)25(21,23)24;/h1-2,5-8,13,19H,3-4,9-12H2,(H,20,22);1H
InChIKeyUMTOZXCWYDMHLT-UHFFFAOYSA-N
XLogP1.89
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride (CID 119461947) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride is Cl.O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCC1CCCNC1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
The InChIKey is UMTOZXCWYDMHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.ClH/c22-17(20-11-13-4-3-9-19-10-13)12-21-15-7-1-5-14-6-2-8-16(18(14)15)25(21,23)24;/h1-2,5-8,13,19H,3-4,9-12H2,(H,20,22);1H.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 119461947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).