tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate

C22H29FN6O3 — CID 90229022

IUPACtert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
SMILESCc1nc2c(-c3noc(CCN4CCC(NC(=O)OC(C)(C)C)CC4)n3)c(F)ccc2[nH]1
InChIInChI=1S/C22H29FN6O3/c1-13-24-16-6-5-15(23)18(19(16)25-13)20-27-17(32-28-20)9-12-29-10-7-14(8-11-29)26-21(30)31-22(2,3)4/h5-6,14H,7-12H2,1-4H3,(H,24,25)(H,26,30)
InChIKeyZCBDVLCABQMKNV-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate (PubChem CID 90229022) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
PubChem CID90229022
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Nametert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
SMILESCc1nc2c(-c3noc(CCN4CCC(NC(=O)OC(C)(C)C)CC4)n3)c(F)ccc2[nH]1
InChIInChI=1S/C22H29FN6O3/c1-13-24-16-6-5-15(23)18(19(16)25-13)20-27-17(32-28-20)9-12-29-10-7-14(8-11-29)26-21(30)31-22(2,3)4/h5-6,14H,7-12H2,1-4H3,(H,24,25)(H,26,30)
InChIKeyZCBDVLCABQMKNV-UHFFFAOYSA-N
XLogP3.59
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
CID 78899802
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
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tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl N-[1-[(5-fluorothiophen-2-yl)methyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[2-(6-cyano-3-oxo-4H-quinoxalin-2-yl)ethyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate (CID 90229022) is tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate is Cc1nc2c(-c3noc(CCN4CCC(NC(=O)OC(C)(C)C)CC4)n3)c(F)ccc2[nH]1.
What is the InChIKey of tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
The InChIKey is ZCBDVLCABQMKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-13-24-16-6-5-15(23)18(19(16)25-13)20-27-17(32-28-20)9-12-29-10-7-14(8-11-29)26-21(30)31-22(2,3)4/h5-6,14H,7-12H2,1-4H3,(H,24,25)(H,26,30).
What are the key properties of tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate has a molecular weight of 444.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[3-(5-fluoro-2-methyl-1H-benzimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 90229022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).