tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate

C23H27N5O3 — CID 90045488

IUPACtert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)CC1
InChIInChI=1S/C23H27N5O3/c1-23(2,3)31-22(30)27-13-10-17(11-14-27)28-19-9-5-4-8-18(19)25-21(28)26-20(29)16-7-6-12-24-15-16/h4-9,12,15,17H,10-11,13-14H2,1-3H3,(H,25,26,29)
InChIKeyNRMIRYCIZFPTIQ-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 90045488) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID90045488
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Nametert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)CC1
InChIInChI=1S/C23H27N5O3/c1-23(2,3)31-22(30)27-13-10-17(11-14-27)28-19-9-5-4-8-18(19)25-21(28)26-20(29)16-7-6-12-24-15-16/h4-9,12,15,17H,10-11,13-14H2,1-3H3,(H,25,26,29)
InChIKeyNRMIRYCIZFPTIQ-UHFFFAOYSA-N
XLogP4.26
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045127
N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045361
2-[hydroxy(diphenyl)methyl]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzimidazole-5-carboxylic acid
CID 118515965
tert-butyl 4-[(1-propylbenzimidazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 29322747
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 110712108
tert-butyl 4-(1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl)piperidine-1-carboxylate
CID 125461639
N-[1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045404
N-(1-cyclopentylbenzimidazol-2-yl)-2-methylpyridine-4-carboxamide
CID 136538090
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl (3R)-3-(pyridine-3-carbonyl)piperidine-1-carboxylate
CID 16671359
tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate (CID 90045488) is tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NRMIRYCIZFPTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-23(2,3)31-22(30)27-13-10-17(11-14-27)28-19-9-5-4-8-18(19)25-21(28)26-20(29)16-7-6-12-24-15-16/h4-9,12,15,17H,10-11,13-14H2,1-3H3,(H,25,26,29).
What are the key properties of tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90045488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).