tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate

C20H29N3O4S — CID 108548266

IUPACtert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-19(26)21-11-8-17(24)22-14-9-12-23(13-10-14)18(25)15-6-4-5-7-16(15)28/h4-7,14,28H,8-13H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyLAPKGYBFMSEPRP-UHFFFAOYSA-N
MW407.54 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate (PubChem CID 108548266) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
PubChem CID108548266
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C20H29N3O4S/c1-20(2,3)27-19(26)21-11-8-17(24)22-14-9-12-23(13-10-14)18(25)15-6-4-5-7-16(15)28/h4-7,14,28H,8-13H2,1-3H3,(H,21,26)(H,22,24)
InChIKeyLAPKGYBFMSEPRP-UHFFFAOYSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.61
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-[2-oxo-2-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548176
tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
CID 108548270
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
methyl N-[1-(2-sulfanylbenzoyl)piperidin-4-yl]carbamate
CID 108565841
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548249
tert-butyl N-[3-[[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919622
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919736
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548224
tert-butyl N-[3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558938
tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548290
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate (CID 108548266) is tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate?
The InChIKey is LAPKGYBFMSEPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-20(2,3)27-19(26)21-11-8-17(24)22-14-9-12-23(13-10-14)18(25)15-6-4-5-7-16(15)28/h4-7,14,28H,8-13H2,1-3H3,(H,21,26)(H,22,24).
What are the key properties of tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate has a molecular weight of 407.54 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 108548266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).