tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate

C26H31N5O3S — CID 131748937

IUPACtert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3c(c2)NC(c2csc(COc4ccccc4)n2)N3)CC1
InChIInChI=1S/C26H31N5O3S/c1-26(2,3)34-25(32)31-11-9-17(10-12-31)18-13-20-23(27-14-18)30-24(29-20)21-16-35-22(28-21)15-33-19-7-5-4-6-8-19/h4-8,13-14,16-17,24,29H,9-12,15H2,1-3H3,(H,27,30)
InChIKeyOGBOSUNYVFMNTD-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.77
Rot. Bonds5

About tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate (PubChem CID 131748937) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
PubChem CID131748937
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Nametert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc3c(c2)NC(c2csc(COc4ccccc4)n2)N3)CC1
InChIInChI=1S/C26H31N5O3S/c1-26(2,3)34-25(32)31-11-9-17(10-12-31)18-13-20-23(27-14-18)30-24(29-20)21-16-35-22(28-21)15-33-19-7-5-4-6-8-19/h4-8,13-14,16-17,24,29H,9-12,15H2,1-3H3,(H,27,30)
InChIKeyOGBOSUNYVFMNTD-UHFFFAOYSA-N
XLogP5.77
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
CID 122451438
tert-butyl 4-[4-[(4-phenylmethoxyphenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25027098
tert-butyl 4-[6-[(3-aminophenoxy)methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 67083057
(2S)-2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 94866819
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl 4-(2-quinolin-4-yl-1,3-thiazol-4-yl)piperidine-1-carboxylate
CID 167762752
3-[(4-cyclopentyl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 19611539
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate (CID 131748937) is tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc3c(c2)NC(c2csc(COc4ccccc4)n2)N3)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
The InChIKey is OGBOSUNYVFMNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-26(2,3)34-25(32)31-11-9-17(10-12-31)18-13-20-23(27-14-18)30-24(29-20)21-16-35-22(28-21)15-33-19-7-5-4-6-8-19/h4-8,13-14,16-17,24,29H,9-12,15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate has a molecular weight of 493.63 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 131748937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).