tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane

C22H38N4O2S — CID 170639251

IUPACtert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1CCN(Sc2cccc(N3CCNCC3)c2)CC1
InChIInChI=1S/C20H32N4O2S.C2H6/c1-20(2,3)26-19(25)22-16-7-11-24(12-8-16)27-18-6-4-5-17(15-18)23-13-9-21-10-14-23;1-2/h4-6,15-16,21H,7-14H2,1-3H3,(H,22,25);1-2H3
InChIKeyFRLSMHIFEQZBCO-UHFFFAOYSA-N
MW422.64 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane

tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane (PubChem CID 170639251) has the molecular formula C22H38N4O2S and a molecular weight of 422.64 g/mol. Its IUPAC name is tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane
PubChem CID170639251
Molecular FormulaC22H38N4O2S
Molecular Weight422.64 g/mol
Exact Mass422.27
IUPAC Nametert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1CCN(Sc2cccc(N3CCNCC3)c2)CC1
InChIInChI=1S/C20H32N4O2S.C2H6/c1-20(2,3)26-19(25)22-16-7-11-24(12-8-16)27-18-6-4-5-17(15-18)23-13-9-21-10-14-23;1-2/h4-6,15-16,21H,7-14H2,1-3H3,(H,22,25);1-2H3
InChIKeyFRLSMHIFEQZBCO-UHFFFAOYSA-N
XLogP4.12
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[3-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557340
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[1-[3-(4-hydroxy-N-methylanilino)phenyl]piperidin-4-yl]carbamate
CID 118954527
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557408
tert-butyl N-[1-[3-[[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 170639065
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
tert-butyl N-[1-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 170639278
tert-butyl N-[1-[(7-methoxy-1-benzothiophen-3-yl)sulfanyl]piperidin-4-yl]carbamate
CID 176668367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane (CID 170639251) is tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC1CCN(Sc2cccc(N3CCNCC3)c2)CC1.
What is the InChIKey of tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane?
The InChIKey is FRLSMHIFEQZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.C2H6/c1-20(2,3)26-19(25)22-16-7-11-24(12-8-16)27-18-6-4-5-17(15-18)23-13-9-21-10-14-23;1-2/h4-6,15-16,21H,7-14H2,1-3H3,(H,22,25);1-2H3.
What are the key properties of tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane?
tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane has a molecular weight of 422.64 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-piperazin-1-ylphenyl)sulfanylpiperidin-4-yl]carbamate;ethane is sourced from PubChem (CID 170639251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).