tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate

C29H35N5O4 — CID 88888618

IUPACtert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN/N=C(/c1ccc2nc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc2c1)C1CC1C=O
InChIInChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)34-13-11-33(12-14-34)17-19-5-7-20(8-6-19)27-31-24-10-9-21(16-25(24)37-27)26(32-30-4)23-15-22(23)18-35/h5-10,16,18,22-23,30H,11-15,17H2,1-4H3/b32-26-
InChIKeyPNHXHDCJTXMQIM-FSRJSHLRSA-N
MW517.63 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 88888618) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID88888618
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Nametert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCN/N=C(/c1ccc2nc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc2c1)C1CC1C=O
InChIInChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)34-13-11-33(12-14-34)17-19-5-7-20(8-6-19)27-31-24-10-9-21(16-25(24)37-27)26(32-30-4)23-15-22(23)18-35/h5-10,16,18,22-23,30H,11-15,17H2,1-4H3/b32-26-
InChIKeyPNHXHDCJTXMQIM-FSRJSHLRSA-N
XLogP4.31
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 112719873
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
CID 72945972
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
tert-butyl 4-[3-[4-[6-[3-(trifluoromethyl)phenoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]piperazine-1-carboxylate
CID 122181783
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71257282
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate (CID 88888618) is tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate is CN/N=C(/c1ccc2nc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)oc2c1)C1CC1C=O.
What is the InChIKey of tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PNHXHDCJTXMQIM-FSRJSHLRSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)34-13-11-33(12-14-34)17-19-5-7-20(8-6-19)27-31-24-10-9-21(16-25(24)37-27)26(32-30-4)23-15-22(23)18-35/h5-10,16,18,22-23,30H,11-15,17H2,1-4H3/b32-26-.
What are the key properties of tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[6-[(E)-C-(2-formylcyclopropyl)-N-(methylamino)carbonimidoyl]-1,3-benzoxazol-2-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 88888618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).