4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid

C17H21N3O2S — CID 68826497

IUPAC4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C17H21N3O2S/c21-17(22)20-8-4-12(5-9-20)16-18-14-6-10-19(13-2-1-3-13)11-7-15(14)23-16/h1-3,12H,4-11H2,(H,21,22)
InChIKeySUPVOBBWVFCLSB-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.85
Rot. Bonds2

About 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid

4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid (PubChem CID 68826497) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid
PubChem CID68826497
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1
InChIInChI=1S/C17H21N3O2S/c21-17(22)20-8-4-12(5-9-20)16-18-14-6-10-19(13-2-1-3-13)11-7-15(14)23-16/h1-3,12H,4-11H2,(H,21,22)
InChIKeySUPVOBBWVFCLSB-UHFFFAOYSA-N
XLogP2.85
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid (CID 68826497) is 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc3c(s2)CCN(C2=CC=C2)CC3)CC1.
What is the InChIKey of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is SUPVOBBWVFCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-17(22)20-8-4-12(5-9-20)16-18-14-6-10-19(13-2-1-3-13)11-7-15(14)23-16/h1-3,12H,4-11H2,(H,21,22).
What are the key properties of 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid?
4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclobutadienyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68826497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).