(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C22H25N3O2S — CID 42376345

IUPAC(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1cc3ccccc3o1)CC2
InChIInChI=1S/C22H25N3O2S/c1-24(12-17-14-28-15-23-17)21(26)19-11-22(19)6-8-25(9-7-22)13-18-10-16-4-2-3-5-20(16)27-18/h2-5,10,14-15,19H,6-9,11-13H2,1H3/t19-/m1/s1
InChIKeyKABPZWDZLRNUES-LJQANCHMSA-N
MW395.53 g/mol
LogP4.15
Rot. Bonds5

About (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42376345) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42376345
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1cc3ccccc3o1)CC2
InChIInChI=1S/C22H25N3O2S/c1-24(12-17-14-28-15-23-17)21(26)19-11-22(19)6-8-25(9-7-22)13-18-10-16-4-2-3-5-20(16)27-18/h2-5,10,14-15,19H,6-9,11-13H2,1H3/t19-/m1/s1
InChIKeyKABPZWDZLRNUES-LJQANCHMSA-N
XLogP4.15
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42376345) is (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1cc3ccccc3o1)CC2.
What is the InChIKey of (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is KABPZWDZLRNUES-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-24(12-17-14-28-15-23-17)21(26)19-11-22(19)6-8-25(9-7-22)13-18-10-16-4-2-3-5-20(16)27-18/h2-5,10,14-15,19H,6-9,11-13H2,1H3/t19-/m1/s1.
What are the key properties of (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-benzofuran-2-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42376345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).