tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate

C27H44BrN5O3SSi — CID 140804140

IUPACtert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3nc(N4CCCC(O[Si](C)(C)C(C)(C)C)C4)sc3cc2Br)CC1
InChIInChI=1S/C27H44BrN5O3SSi/c1-26(2,3)35-25(34)29-18-11-14-32(15-12-18)23-20(28)16-21-22(30-23)31-24(37-21)33-13-9-10-19(17-33)36-38(7,8)27(4,5)6/h16,18-19H,9-15,17H2,1-8H3,(H,29,34)
InChIKeyPSFKOAXXBWMRST-UHFFFAOYSA-N
MW626.74 g/mol
LogP6.94
Rot. Bonds5

About tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate (PubChem CID 140804140) has the molecular formula C27H44BrN5O3SSi and a molecular weight of 626.74 g/mol. Its IUPAC name is tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate
PubChem CID140804140
Molecular FormulaC27H44BrN5O3SSi
Molecular Weight626.74 g/mol
Exact Mass625.21
IUPAC Nametert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nc3nc(N4CCCC(O[Si](C)(C)C(C)(C)C)C4)sc3cc2Br)CC1
InChIInChI=1S/C27H44BrN5O3SSi/c1-26(2,3)35-25(34)29-18-11-14-32(15-12-18)23-20(28)16-21-22(30-23)31-24(37-21)33-13-9-10-19(17-33)36-38(7,8)27(4,5)6/h16,18-19H,9-15,17H2,1-8H3,(H,29,34)
InChIKeyPSFKOAXXBWMRST-UHFFFAOYSA-N
XLogP6.94
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.74
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(6-amino-2-morpholin-4-yl-[1,3]thiazolo[4,5-b]pyridin-5-yl)piperidin-3-yl]carbamate
CID 140804152
4-bromo-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 174512585
3-amino-5-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]benzoic acid
CID 175120310
tert-butyl N-[(3R)-1-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133380896
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[(3R)-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 133383826
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[(3S)-1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133380890
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate (CID 140804140) is tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nc3nc(N4CCCC(O[Si](C)(C)C(C)(C)C)C4)sc3cc2Br)CC1.
What is the InChIKey of tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate?
The InChIKey is PSFKOAXXBWMRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BrN5O3SSi/c1-26(2,3)35-25(34)29-18-11-14-32(15-12-18)23-20(28)16-21-22(30-23)31-24(37-21)33-13-9-10-19(17-33)36-38(7,8)27(4,5)6/h16,18-19H,9-15,17H2,1-8H3,(H,29,34).
What are the key properties of tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate has a molecular weight of 626.74 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-bromo-2-[3-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-[1,3]thiazolo[4,5-b]pyridin-5-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140804140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).