tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

C23H38N4O3S — CID 143388346

IUPACtert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(SNCO)cc3)CC2)CC1
InChIInChI=1S/C23H38N4O3S/c1-23(2,3)30-22(29)27-12-9-19(10-13-27)8-11-25-14-16-26(17-15-25)20-4-6-21(7-5-20)31-24-18-28/h4-7,19,24,28H,8-18H2,1-3H3
InChIKeyOBZPZWPGHBSBSP-UHFFFAOYSA-N
MW450.65 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 143388346) has the molecular formula C23H38N4O3S and a molecular weight of 450.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID143388346
Molecular FormulaC23H38N4O3S
Molecular Weight450.65 g/mol
Exact Mass450.27
IUPAC Nametert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(SNCO)cc3)CC2)CC1
InChIInChI=1S/C23H38N4O3S/c1-23(2,3)30-22(29)27-12-9-19(10-13-27)8-11-25-14-16-26(17-15-25)20-4-6-21(7-5-20)31-24-18-28/h4-7,19,24,28H,8-18H2,1-3H3
InChIKeyOBZPZWPGHBSBSP-UHFFFAOYSA-N
XLogP3.39
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949295
tert-butyl 4-[2-[4-[4-[acetyl-(2-methoxy-2-oxoethyl)amino]phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602801
tert-butyl 4-[2-[4-[4-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602854
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 154670046
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 20641747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate (CID 143388346) is tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN2CCN(c3ccc(SNCO)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is OBZPZWPGHBSBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3S/c1-23(2,3)30-22(29)27-12-9-19(10-13-27)8-11-25-14-16-26(17-15-25)20-4-6-21(7-5-20)31-24-18-28/h4-7,19,24,28H,8-18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 450.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[4-(hydroxymethylamino)sulfanylphenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 143388346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).