2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

C25H32N2O4S — CID 19828519

IUPAC2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc2c1CC(CCCNCCCCN1C(=O)c3ccccc3S1(=O)=O)CC2
InChIInChI=1S/C25H32N2O4S/c1-31-23-11-6-9-20-14-13-19(18-22(20)23)8-7-16-26-15-4-5-17-27-25(28)21-10-2-3-12-24(21)32(27,29)30/h2-3,6,9-12,19,26H,4-5,7-8,13-18H2,1H3
InChIKeyCEWWULVEASBDSL-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.79
Rot. Bonds10

About 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 19828519) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID19828519
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1cccc2c1CC(CCCNCCCCN1C(=O)c3ccccc3S1(=O)=O)CC2
InChIInChI=1S/C25H32N2O4S/c1-31-23-11-6-9-20-14-13-19(18-22(20)23)8-7-16-26-15-4-5-17-27-25(28)21-10-2-3-12-24(21)32(27,29)30/h2-3,6,9-12,19,26H,4-5,7-8,13-18H2,1H3
InChIKeyCEWWULVEASBDSL-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 19828519) is 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1cccc2c1CC(CCCNCCCCN1C(=O)c3ccccc3S1(=O)=O)CC2.
What is the InChIKey of 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is CEWWULVEASBDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-31-23-11-6-9-20-14-13-19(18-22(20)23)8-7-16-26-15-4-5-17-27-25(28)21-10-2-3-12-24(21)32(27,29)30/h2-3,6,9-12,19,26H,4-5,7-8,13-18H2,1H3.
What are the key properties of 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 456.61 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propylamino]butyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 19828519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).