N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine

C27H36N2O4S — CID 122658285

IUPACN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
SMILESO=S1(=O)CCN(CCNC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3)O4)CC2)CC1
InChIInChI=1S/C27H36N2O4S/c30-34(31)18-16-29(17-19-34)15-14-28-23-7-9-24(10-8-23)32-25-11-13-27-22(20-25)6-12-26(33-27)21-4-2-1-3-5-21/h1-5,11,13,20,23-24,26,28H,6-10,12,14-19H2
InChIKeyRTKOXWFPPJHRAX-UHFFFAOYSA-N
MW484.66 g/mol
LogP3.76
Rot. Bonds7

About N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine

N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine (PubChem CID 122658285) has the molecular formula C27H36N2O4S and a molecular weight of 484.66 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
PubChem CID122658285
Molecular FormulaC27H36N2O4S
Molecular Weight484.66 g/mol
Exact Mass484.24
IUPAC NameN-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine
SMILESO=S1(=O)CCN(CCNC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3)O4)CC2)CC1
InChIInChI=1S/C27H36N2O4S/c30-34(31)18-16-29(17-19-34)15-14-28-23-7-9-24(10-8-23)32-25-11-13-27-22(20-25)6-12-26(33-27)21-4-2-1-3-5-21/h1-5,11,13,20,23-24,26,28H,6-10,12,14-19H2
InChIKeyRTKOXWFPPJHRAX-UHFFFAOYSA-N
XLogP3.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The IUPAC name of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine (CID 122658285) is N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The canonical SMILES for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine is O=S1(=O)CCN(CCNC2CCC(Oc3ccc4c(c3)CCC(c3ccccc3)O4)CC2)CC1.
What is the InChIKey of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
The InChIKey is RTKOXWFPPJHRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4S/c30-34(31)18-16-29(17-19-34)15-14-28-23-7-9-24(10-8-23)32-25-11-13-27-22(20-25)6-12-26(33-27)21-4-2-1-3-5-21/h1-5,11,13,20,23-24,26,28H,6-10,12,14-19H2.
What are the key properties of N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine?
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine has a molecular weight of 484.66 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]cyclohexan-1-amine is sourced from PubChem (CID 122658285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).