tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate

C16H29N3O3S — CID 57189986

IUPACtert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
SMILESCCC[C@@H](NC(=O)OC(C)(C)C)C(=S)N1CCC(C(N)=O)CC1
InChIInChI=1S/C16H29N3O3S/c1-5-6-12(18-15(21)22-16(2,3)4)14(23)19-9-7-11(8-10-19)13(17)20/h11-12H,5-10H2,1-4H3,(H2,17,20)(H,18,21)/t12-/m1/s1
InChIKeyARQYHTIREDBBDH-GFCCVEGCSA-N
MW343.49 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate (PubChem CID 57189986) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
PubChem CID57189986
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Nametert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
SMILESCCC[C@@H](NC(=O)OC(C)(C)C)C(=S)N1CCC(C(N)=O)CC1
InChIInChI=1S/C16H29N3O3S/c1-5-6-12(18-15(21)22-16(2,3)4)14(23)19-9-7-11(8-10-19)13(17)20/h11-12H,5-10H2,1-4H3,(H2,17,20)(H,18,21)/t12-/m1/s1
InChIKeyARQYHTIREDBBDH-GFCCVEGCSA-N
XLogP2.20
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]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-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]carbamate
CID 50987865
tert-butyl N-[1-(4-carbamoylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 24688681
tert-butyl 4-carbamothioylpiperidine-1-carboxylate;tert-butyl 4-carbamoylpiperidine-1-carboxylate;methane
CID 158536482
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
tert-butyl N-[(2S)-3-phenyl-1-pyrrolidin-1-yl-1-sulfanylidenepropan-2-yl]carbamate
CID 14082895
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
methyl 5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174948057
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate (CID 57189986) is tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate is CCC[C@@H](NC(=O)OC(C)(C)C)C(=S)N1CCC(C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
The InChIKey is ARQYHTIREDBBDH-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-5-6-12(18-15(21)22-16(2,3)4)14(23)19-9-7-11(8-10-19)13(17)20/h11-12H,5-10H2,1-4H3,(H2,17,20)(H,18,21)/t12-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate has a molecular weight of 343.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-carbamoylpiperidin-1-yl)-1-sulfanylidenepentan-2-yl]carbamate is sourced from PubChem (CID 57189986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).