tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate

C23H31N3O5S — CID 160563650

IUPACtert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)CCCC(=O)c2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C23H31N3O5S/c1-23(2,3)30-22(29)26-13-11-25(12-14-26)10-9-17(27)6-4-7-19(28)18-16-20(31-24-18)21-8-5-15-32-21/h5,8,15-16H,4,6-7,9-14H2,1-3H3
InChIKeyGZHWGMNBVXJWLC-UHFFFAOYSA-N
MW461.58 g/mol
LogP4.27
Rot. Bonds9

About tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate

tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate (PubChem CID 160563650) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate
PubChem CID160563650
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nametert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(=O)CCCC(=O)c2cc(-c3cccs3)on2)CC1
InChIInChI=1S/C23H31N3O5S/c1-23(2,3)30-22(29)26-13-11-25(12-14-26)10-9-17(27)6-4-7-19(28)18-16-20(31-24-18)21-8-5-15-32-21/h5,8,15-16H,4,6-7,9-14H2,1-3H3
InChIKeyGZHWGMNBVXJWLC-UHFFFAOYSA-N
XLogP4.27
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylidene]piperidine-1-carboxylate
CID 66709326
tert-butyl 4-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55867182
methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
CID 135334809
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
7-(dimethylamino)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
CID 158175693
7-[(3S,4S)-3-acetyl-4-hydroxypyrrolidin-1-yl]-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one
CID 163663953
tert-butyl 4-[3-(3-methylthiophen-2-yl)propyl]piperazine-1-carboxylate
CID 112718187
tert-butyl 4-[3-[[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 55867832
1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924701
tert-butyl 4-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxylate
CID 68777852
tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate
CID 55523991
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate (CID 160563650) is tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC(=O)CCCC(=O)c2cc(-c3cccs3)on2)CC1.
What is the InChIKey of tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate?
The InChIKey is GZHWGMNBVXJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-23(2,3)30-22(29)26-13-11-25(12-14-26)10-9-17(27)6-4-7-19(28)18-16-20(31-24-18)21-8-5-15-32-21/h5,8,15-16H,4,6-7,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate?
tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,7-dioxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]piperazine-1-carboxylate is sourced from PubChem (CID 160563650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).