3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole

C13H21N3O — CID 82510616

IUPAC3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
SMILESC1CCc2onc(CN3CCNCC3)c2CC1
InChIInChI=1S/C13H21N3O/c1-2-4-11-12(15-17-13(11)5-3-1)10-16-8-6-14-7-9-16/h14H,1-10H2
InChIKeyFRVPVQIQOACBKQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.35
Rot. Bonds2

About 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole

3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole (PubChem CID 82510616) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole.

Molecular Properties

Compound Name3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
PubChem CID82510616
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole
SMILESC1CCc2onc(CN3CCNCC3)c2CC1
InChIInChI=1S/C13H21N3O/c1-2-4-11-12(15-17-13(11)5-3-1)10-16-8-6-14-7-9-16/h14H,1-10H2
InChIKeyFRVPVQIQOACBKQ-UHFFFAOYSA-N
XLogP1.35
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126891822
N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]cyclobutanecarboxamide
CID 56784377
3-ethyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 89006897
3-[[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901903
3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126900333
3-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901895
1-[1-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)azetidin-3-yl]pyrazol-4-yl]imidazolidin-2-one
CID 126945827
2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,2]oxazol-3-ylmethyl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913465
3-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901886
3-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86901871
2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)acetic acid
CID 82400503
1-methyl-N-[1-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperidin-4-yl]pyrrole-2-carboxamide
CID 75370193

Frequently Asked Questions

What is the IUPAC name of 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The IUPAC name of 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole (CID 82510616) is 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole.
What is the SMILES notation for 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The canonical SMILES for 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole is C1CCc2onc(CN3CCNCC3)c2CC1.
What is the InChIKey of 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
The InChIKey is FRVPVQIQOACBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-4-11-12(15-17-13(11)5-3-1)10-16-8-6-14-7-9-16/h14H,1-10H2.
What are the key properties of 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole?
3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole has a molecular weight of 235.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperazin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole is sourced from PubChem (CID 82510616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).