2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid

C18H27N3O3S — CID 131683834

IUPAC2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(N2CCCC3(COCCN(c4nccs4)C3)C2)CCC1
InChIInChI=1S/C18H27N3O3S/c22-15(23)11-18(4-1-5-18)21-7-2-3-17(13-21)12-20(8-9-24-14-17)16-19-6-10-25-16/h6,10H,1-5,7-9,11-14H2,(H,22,23)
InChIKeyHXMFBBHPPFWSRI-UHFFFAOYSA-N
MW365.50 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid

2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid (PubChem CID 131683834) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid
PubChem CID131683834
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(N2CCCC3(COCCN(c4nccs4)C3)C2)CCC1
InChIInChI=1S/C18H27N3O3S/c22-15(23)11-18(4-1-5-18)21-7-2-3-17(13-21)12-20(8-9-24-14-17)16-19-6-10-25-16/h6,10H,1-5,7-9,11-14H2,(H,22,23)
InChIKeyHXMFBBHPPFWSRI-UHFFFAOYSA-N
XLogP2.46
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid (CID 131683834) is 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid is O=C(O)CC1(N2CCCC3(COCCN(c4nccs4)C3)C2)CCC1.
What is the InChIKey of 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid?
The InChIKey is HXMFBBHPPFWSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c22-15(23)11-18(4-1-5-18)21-7-2-3-17(13-21)12-20(8-9-24-14-17)16-19-6-10-25-16/h6,10H,1-5,7-9,11-14H2,(H,22,23).
What are the key properties of 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid?
2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid has a molecular weight of 365.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[11-(1,3-thiazol-2-yl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]cyclobutyl]acetic acid is sourced from PubChem (CID 131683834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).