(3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H25N3O2S — CID 95725653

IUPAC(3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCc1nc(C)sc1CN1CC2(CCNCC2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H25N3O2S/c1-3-12-14(22-11(2)18-12)9-19-10-16(4-6-17-7-5-16)8-13(19)15(20)21/h13,17H,3-10H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyWFWOBENEISIXLX-CYBMUJFWSA-N
MW323.46 g/mol
LogP2.04
Rot. Bonds4

About (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95725653) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95725653
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name(3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCc1nc(C)sc1CN1CC2(CCNCC2)C[C@@H]1C(=O)O
InChIInChI=1S/C16H25N3O2S/c1-3-12-14(22-11(2)18-12)9-19-10-16(4-6-17-7-5-16)8-13(19)15(20)21/h13,17H,3-10H2,1-2H3,(H,20,21)/t13-/m1/s1
InChIKeyWFWOBENEISIXLX-CYBMUJFWSA-N
XLogP2.04
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95725653) is (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCc1nc(C)sc1CN1CC2(CCNCC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is WFWOBENEISIXLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-3-12-14(22-11(2)18-12)9-19-10-16(4-6-17-7-5-16)8-13(19)15(20)21/h13,17H,3-10H2,1-2H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 323.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95725653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).