tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate

C24H39N3O3S — CID 143388340

IUPACtert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
SMILESCSc1ccc(N2CCN(CCCC3(O)CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C24H39N3O3S/c1-23(2,3)30-22(28)27-14-11-24(29,12-15-27)10-5-13-25-16-18-26(19-17-25)20-6-8-21(31-4)9-7-20/h6-9,29H,5,10-19H2,1-4H3
InChIKeyQSDFNYYHWBAKGL-UHFFFAOYSA-N
MW449.66 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate (PubChem CID 143388340) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
PubChem CID143388340
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC Nametert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
SMILESCSc1ccc(N2CCN(CCCC3(O)CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C24H39N3O3S/c1-23(2,3)30-22(28)27-14-11-24(29,12-15-27)10-5-13-25-16-18-26(19-17-25)20-6-8-21(31-4)9-7-20/h6-9,29H,5,10-19H2,1-4H3
InChIKeyQSDFNYYHWBAKGL-UHFFFAOYSA-N
XLogP4.07
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate (CID 143388340) is tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate is CSc1ccc(N2CCN(CCCC3(O)CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?
The InChIKey is QSDFNYYHWBAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-23(2,3)30-22(28)27-14-11-24(29,12-15-27)10-5-13-25-16-18-26(19-17-25)20-6-8-21(31-4)9-7-20/h6-9,29H,5,10-19H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate has a molecular weight of 449.66 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[3-[4-(4-methylsulfanylphenyl)piperazin-1-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 143388340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).