N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine

C26H40N4OS — CID 143225676

IUPACN-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NS(C)(C)c3cccnc3)CC2)CC1
InChIInChI=1S/C26H40N4OS/c1-21(2)31-26-10-6-5-9-25(26)30-18-16-29(17-19-30)23-13-11-22(12-14-23)28-32(3,4)24-8-7-15-27-20-24/h5-10,15,20-23,28H,11-14,16-19H2,1-4H3
InChIKeyRVRHFGBEVLEXEE-UHFFFAOYSA-N
MW456.70 g/mol
LogP4.93
Rot. Bonds7

About N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine

N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine (PubChem CID 143225676) has the molecular formula C26H40N4OS and a molecular weight of 456.70 g/mol. Its IUPAC name is N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine
PubChem CID143225676
Molecular FormulaC26H40N4OS
Molecular Weight456.70 g/mol
Exact Mass456.29
IUPAC NameN-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine
SMILESCC(C)Oc1ccccc1N1CCN(C2CCC(NS(C)(C)c3cccnc3)CC2)CC1
InChIInChI=1S/C26H40N4OS/c1-21(2)31-26-10-6-5-9-25(26)30-18-16-29(17-19-30)23-13-11-22(12-14-23)28-32(3,4)24-8-7-15-27-20-24/h5-10,15,20-23,28H,11-14,16-19H2,1-4H3
InChIKeyRVRHFGBEVLEXEE-UHFFFAOYSA-N
XLogP4.93
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.70
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine?
The IUPAC name of N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine (CID 143225676) is N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine.
What is the SMILES notation for N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine?
The canonical SMILES for N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine is CC(C)Oc1ccccc1N1CCN(C2CCC(NS(C)(C)c3cccnc3)CC2)CC1.
What is the InChIKey of N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine?
The InChIKey is RVRHFGBEVLEXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4OS/c1-21(2)31-26-10-6-5-9-25(26)30-18-16-29(17-19-30)23-13-11-22(12-14-23)28-32(3,4)24-8-7-15-27-20-24/h5-10,15,20-23,28H,11-14,16-19H2,1-4H3.
What are the key properties of N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine?
N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine has a molecular weight of 456.70 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(pyridin-3-yl)-λ4-sulfanyl]-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexan-1-amine is sourced from PubChem (CID 143225676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).