tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate

C19H27N3O4S — CID 108548176

IUPACtert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(25)20-12-16(23)21-13-8-10-22(11-9-13)17(24)14-6-4-5-7-15(14)27/h4-7,13,27H,8-12H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyGONWTMWWCVDOBZ-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate (PubChem CID 108548176) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
PubChem CID108548176
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-18(25)20-12-16(23)21-13-8-10-22(11-9-13)17(24)14-6-4-5-7-15(14)27/h4-7,13,27H,8-12H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyGONWTMWWCVDOBZ-UHFFFAOYSA-N
XLogP2.22
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
CID 108548270
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588
tert-butyl N-[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548229
tert-butyl N-[2-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108548132
tert-butyl N-[2-oxo-2-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548177
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carboxylate
CID 108558897
[3-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108548117
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[2-[4-[3-(2-chlorophenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916790
tert-butyl N-[2-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108558901

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate (CID 108548176) is tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NC1CCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate?
The InChIKey is GONWTMWWCVDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-18(25)20-12-16(23)21-13-8-10-22(11-9-13)17(24)14-6-4-5-7-15(14)27/h4-7,13,27H,8-12H2,1-3H3,(H,20,25)(H,21,23).
What are the key properties of tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate has a molecular weight of 393.51 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 108548176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).