tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate

C15H29N3O3S — CID 84558345

IUPACtert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCN1CCN(C(=O)CSCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O3S/c1-5-17-7-9-18(10-8-17)13(19)12-22-11-6-16-14(20)21-15(2,3)4/h5-12H2,1-4H3,(H,16,20)
InChIKeyAYJNTWDUGQQCMR-UHFFFAOYSA-N
MW331.48 g/mol
LogP1.41
Rot. Bonds6

About tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84558345) has the molecular formula C15H29N3O3S and a molecular weight of 331.48 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84558345
Molecular FormulaC15H29N3O3S
Molecular Weight331.48 g/mol
Exact Mass331.19
IUPAC Nametert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCCN1CCN(C(=O)CSCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29N3O3S/c1-5-17-7-9-18(10-8-17)13(19)12-22-11-6-16-14(20)21-15(2,3)4/h5-12H2,1-4H3,(H,16,20)
InChIKeyAYJNTWDUGQQCMR-UHFFFAOYSA-N
XLogP1.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558363
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl N-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553563
1,3-bis(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944495
tert-butyl N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;propane
CID 162388275
tert-butyl N-[4-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-4-oxobutyl]carbamate
CID 55447166
tert-butyl N-[2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84558140
tert-butyl N-[2-[[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884477
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
3-methyl-2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]acetyl]amino]butanoic acid
CID 84557365
tert-butyl N-[2-[4-[3-[[2-[3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazin-1-yl]propylamino]-2-oxoacetyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 142240393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate (CID 84558345) is tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate is CCN1CCN(C(=O)CSCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is AYJNTWDUGQQCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3S/c1-5-17-7-9-18(10-8-17)13(19)12-22-11-6-16-14(20)21-15(2,3)4/h5-12H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 331.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84558345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).