tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

C25H35N5O4 — CID 66874423

IUPACtert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(=O)NC3CC4CCN3CC4)cccc2o1
InChIInChI=1S/C25H35N5O4/c1-16-15-29(24(32)34-25(2,3)4)12-13-30(16)23-27-21-18(6-5-7-19(21)33-23)22(31)26-20-14-17-8-10-28(20)11-9-17/h5-7,16-17,20H,8-15H2,1-4H3,(H,26,31)
InChIKeyNZIXLESBBXPFEJ-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 66874423) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
PubChem CID66874423
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Nametert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(=O)NC3CC4CCN3CC4)cccc2o1
InChIInChI=1S/C25H35N5O4/c1-16-15-29(24(32)34-25(2,3)4)12-13-30(16)23-27-21-18(6-5-7-19(21)33-23)22(31)26-20-14-17-8-10-28(20)11-9-17/h5-7,16-17,20H,8-15H2,1-4H3,(H,26,31)
InChIKeyNZIXLESBBXPFEJ-UHFFFAOYSA-N
XLogP3.44
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
N-[(2S)-1-azabicyclo[2.2.2]octan-2-yl]-2-piperazin-1-yl-1,3-benzoxazole-4-carboxamide
CID 66874058
6-chloro-2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874681
2-[(4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1,3-benzoxazole-4-carboxylic acid
CID 69034816
methyl 2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylate
CID 66873859
tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(2S)-2-methylpiperazin-1-yl]-1,3-benzoxazole-4-carboxamide
CID 66874655
tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
CID 66912098
tert-butyl (3S)-4-(5-chloro-7-cyclopropyl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331134
tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 121331494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate (CID 66874423) is tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(C(=O)NC3CC4CCN3CC4)cccc2o1.
What is the InChIKey of tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NZIXLESBBXPFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-16-15-29(24(32)34-25(2,3)4)12-13-30(16)23-27-21-18(6-5-7-19(21)33-23)22(31)26-20-14-17-8-10-28(20)11-9-17/h5-7,16-17,20H,8-15H2,1-4H3,(H,26,31).
What are the key properties of tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1-azabicyclo[2.2.2]octan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66874423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).