S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate

C28H36N4O3S — CID 143901815

IUPACS-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate
SMILESCC(C)c1ccc(CNC(=O)C2c3ccccc3C(=O)N2C2CCN(C(=O)SC(C)(C)C)CC2)cn1
InChIInChI=1S/C28H36N4O3S/c1-18(2)23-11-10-19(16-29-23)17-30-25(33)24-21-8-6-7-9-22(21)26(34)32(24)20-12-14-31(15-13-20)27(35)36-28(3,4)5/h6-11,16,18,20,24H,12-15,17H2,1-5H3,(H,30,33)
InChIKeyHZJHLQWRUDNAFK-UHFFFAOYSA-N
MW508.69 g/mol
LogP5.13
Rot. Bonds5

About S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate

S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate (PubChem CID 143901815) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate.

Molecular Properties

Compound NameS-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate
PubChem CID143901815
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC NameS-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate
SMILESCC(C)c1ccc(CNC(=O)C2c3ccccc3C(=O)N2C2CCN(C(=O)SC(C)(C)C)CC2)cn1
InChIInChI=1S/C28H36N4O3S/c1-18(2)23-11-10-19(16-29-23)17-30-25(33)24-21-8-6-7-9-22(21)26(34)32(24)20-12-14-31(15-13-20)27(35)36-28(3,4)5/h6-11,16,18,20,24H,12-15,17H2,1-5H3,(H,30,33)
InChIKeyHZJHLQWRUDNAFK-UHFFFAOYSA-N
XLogP5.13
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one
CID 73673026
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-N,N-dimethyl-2-(6-methyl-3-pyridinyl)acetamide
CID 11547430
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethylpropyl)-2,5-dioxo-1-piperazinyl]-N-methyl-2-(6-methyl-3-pyridinyl)ethanamide
CID 11576272
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(4,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11605341
(2R)-2-{(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}-2-(4,6-dimethyl-3-pyridinyl)-N-methylethanamide
CID 11669836
(4-isopropylpiperazin-1-yl)(3-(piperidin-1-ylmethyl)-1H-indol-6-yl)methanone
CID 25061924
1N,1N-dimethyl-4-{4-ethylcarbamoylphenyl[8-(2-pyridylmethyl)-(1R,5S)-8-azabicyclo[3.2.1]oct-3-yliden]methyl}benzamide
CID 44395606
2-[(4S)-7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-1-cyclohexyl-2-[4-(dimethylamino)piperidin-1-yl]ethyl]acetamide
CID 71533687
2-((S)-7-(3-Chlorophenyl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl)-N-((S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl)acetamide
CID 71547862
N-[(1s)-2-Amino-1-Phenylethyl]-2-[(4s)-7-(2-Fluoro-4-Pyridinyl)-1-Oxo-1,2,3,4-Tetrahydropyrrolo[1,2-A]pyrazin-4-Yl]acetamide
CID 72696912
N-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-N-pyridin-3-ylpyridine-2-carboxamide
CID 3205996
3-methyl-N-[(1R)-2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxo-1-phenylethyl]-1H-indole-6-carboxamide
CID 52947731

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate?
The IUPAC name of S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate (CID 143901815) is S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate.
What is the SMILES notation for S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate?
The canonical SMILES for S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate is CC(C)c1ccc(CNC(=O)C2c3ccccc3C(=O)N2C2CCN(C(=O)SC(C)(C)C)CC2)cn1.
What is the InChIKey of S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate?
The InChIKey is HZJHLQWRUDNAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c1-18(2)23-11-10-19(16-29-23)17-30-25(33)24-21-8-6-7-9-22(21)26(34)32(24)20-12-14-31(15-13-20)27(35)36-28(3,4)5/h6-11,16,18,20,24H,12-15,17H2,1-5H3,(H,30,33).
What are the key properties of S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate?
S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate has a molecular weight of 508.69 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 4-[3-oxo-1-[(6-propan-2-yl-3-pyridinyl)methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carbothioate is sourced from PubChem (CID 143901815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).