tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate

C21H33N3O3S — CID 75430677

IUPACtert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1cnc(C(C)(C)C)s1
InChIInChI=1S/C21H33N3O3S/c1-14-12-15(23-19(26)27-21(5,6)7)10-11-24(14)17(25)9-8-16-13-22-18(28-16)20(2,3)4/h8-9,13-15H,10-12H2,1-7H3,(H,23,26)/b9-8+
InChIKeyAJPPCIGNHNHPOD-CMDGGOBGSA-N
MW407.58 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate (PubChem CID 75430677) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate
PubChem CID75430677
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Nametert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1cnc(C(C)(C)C)s1
InChIInChI=1S/C21H33N3O3S/c1-14-12-15(23-19(26)27-21(5,6)7)10-11-24(14)17(25)9-8-16-13-22-18(28-16)20(2,3)4/h8-9,13-15H,10-12H2,1-7H3,(H,23,26)/b9-8+
InChIKeyAJPPCIGNHNHPOD-CMDGGOBGSA-N
XLogP4.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-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 (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
tert-butyl N-[1-(2-tert-butylpyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395545
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 75407883
tert-butyl N-[(2S,4S)-2-methyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidin-4-yl]carbamate
CID 97241578
tert-butyl N-[1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395518
tert-butyl N-[(3R)-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133383826
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
CID 167740695
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
tert-butyl N-[3-[(1-methylpyrazole-3-carbonyl)amino]cyclopentyl]carbamate
CID 169248595
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate (CID 75430677) is tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CCN1C(=O)/C=C/c1cnc(C(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate?
The InChIKey is AJPPCIGNHNHPOD-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-14-12-15(23-19(26)27-21(5,6)7)10-11-24(14)17(25)9-8-16-13-22-18(28-16)20(2,3)4/h8-9,13-15H,10-12H2,1-7H3,(H,23,26)/b9-8+.
What are the key properties of tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate has a molecular weight of 407.58 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)prop-2-enoyl]-2-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 75430677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).