4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine

C24H40N6O3S — CID 70449998

IUPAC4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine
SMILESCCCCN1C(N)=NS(=O)(=O)NC1NCCCOc1cccc2c1CCCC2N1CCCCC1
InChIInChI=1S/C24H40N6O3S/c1-2-3-17-30-23(25)27-34(31,32)28-24(30)26-14-9-18-33-22-13-8-10-19-20(22)11-7-12-21(19)29-15-5-4-6-16-29/h8,10,13,21,24,26,28H,2-7,9,11-12,14-18H2,1H3,(H2,25,27)
InChIKeyAJZKJDMXAMVCOE-UHFFFAOYSA-N
MW492.69 g/mol
LogP2.46
Rot. Bonds10

About 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine

4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine (PubChem CID 70449998) has the molecular formula C24H40N6O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine.

Molecular Properties

Compound Name4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine
PubChem CID70449998
Molecular FormulaC24H40N6O3S
Molecular Weight492.69 g/mol
Exact Mass492.29
IUPAC Name4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine
SMILESCCCCN1C(N)=NS(=O)(=O)NC1NCCCOc1cccc2c1CCCC2N1CCCCC1
InChIInChI=1S/C24H40N6O3S/c1-2-3-17-30-23(25)27-34(31,32)28-24(30)26-14-9-18-33-22-13-8-10-19-20(22)11-7-12-21(19)29-15-5-4-6-16-29/h8,10,13,21,24,26,28H,2-7,9,11-12,14-18H2,1H3,(H2,25,27)
InChIKeyAJZKJDMXAMVCOE-UHFFFAOYSA-N
XLogP2.46
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine?
The IUPAC name of 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine (CID 70449998) is 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine.
What is the SMILES notation for 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine?
The canonical SMILES for 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine is CCCCN1C(N)=NS(=O)(=O)NC1NCCCOc1cccc2c1CCCC2N1CCCCC1.
What is the InChIKey of 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine?
The InChIKey is AJZKJDMXAMVCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O3S/c1-2-3-17-30-23(25)27-34(31,32)28-24(30)26-14-9-18-33-22-13-8-10-19-20(22)11-7-12-21(19)29-15-5-4-6-16-29/h8,10,13,21,24,26,28H,2-7,9,11-12,14-18H2,1H3,(H2,25,27).
What are the key properties of 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine?
4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine has a molecular weight of 492.69 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,1-dioxo-3-N-[3-[(5-piperidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]propyl]-2,3-dihydro-1,2,4,6-thiatriazine-3,5-diamine is sourced from PubChem (CID 70449998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).