tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H27N5O2S — CID 117075015

IUPACtert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3nc4ccc(-c5ccncc5)cc4[nH]3)cs2)CC1
InChIInChI=1S/C25H27N5O2S/c1-25(2,3)32-24(31)30-12-8-17(9-13-30)23-29-21(15-33-23)22-27-19-5-4-18(14-20(19)28-22)16-6-10-26-11-7-16/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3,(H,27,28)
InChIKeyZUXPMUMVDSNXDD-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.86
Rot. Bonds3

About tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 117075015) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID117075015
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Nametert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(-c3nc4ccc(-c5ccncc5)cc4[nH]3)cs2)CC1
InChIInChI=1S/C25H27N5O2S/c1-25(2,3)32-24(31)30-12-8-17(9-13-30)23-29-21(15-33-23)22-27-19-5-4-18(14-20(19)28-22)16-6-10-26-11-7-16/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3,(H,27,28)
InChIKeyZUXPMUMVDSNXDD-UHFFFAOYSA-N
XLogP5.86
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
1-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]propan-2-one
CID 1432812
7-Thiazol-2-yl-5-trifluoromethyl-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 10458572
1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71680304
1-[4-[4-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]piperazin-1-yl]ethanone
CID 156015537
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679316
1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679471
1-[(2R)-2-methyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679473
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-propan-2-yl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679479
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-ethylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679629
1-[(2R)-4-[4-(6-tert-butyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 71679633
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 117075015) is tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3nc4ccc(-c5ccncc5)cc4[nH]3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ZUXPMUMVDSNXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-25(2,3)32-24(31)30-12-8-17(9-13-30)23-29-21(15-33-23)22-27-19-5-4-18(14-20(19)28-22)16-6-10-26-11-7-16/h4-7,10-11,14-15,17H,8-9,12-13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 461.59 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-pyridin-4-yl-1H-benzimidazol-2-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 117075015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).