2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

C16H24N2O2S — CID 167991947

IUPAC2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(Cc1nccs1)CC2
InChIInChI=1S/C16H24N2O2S/c19-15(20)11-13-1-3-16(4-2-13)5-8-18(9-6-16)12-14-17-7-10-21-14/h7,10,13H,1-6,8-9,11-12H2,(H,19,20)
InChIKeyHPUMPHKYFFRBFF-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.39
Rot. Bonds4

About 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 167991947) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID167991947
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(Cc1nccs1)CC2
InChIInChI=1S/C16H24N2O2S/c19-15(20)11-13-1-3-16(4-2-13)5-8-18(9-6-16)12-14-17-7-10-21-14/h7,10,13H,1-6,8-9,11-12H2,(H,19,20)
InChIKeyHPUMPHKYFFRBFF-UHFFFAOYSA-N
XLogP3.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 167991947) is 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(Cc1nccs1)CC2.
What is the InChIKey of 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is HPUMPHKYFFRBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-15(20)11-13-1-3-16(4-2-13)5-8-18(9-6-16)12-14-17-7-10-21-14/h7,10,13H,1-6,8-9,11-12H2,(H,19,20).
What are the key properties of 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 308.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-thiazol-2-ylmethyl)-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 167991947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).