(2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

C24H26ClN3O2S — CID 26279277

IUPAC(2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2
InChIInChI=1S/C24H26ClN3O2S/c1-27(13-17-15-31-16-26-17)23(29)20-12-24(20)8-10-28(11-9-24)14-18-6-7-22(30-18)19-4-2-3-5-21(19)25/h2-7,15-16,20H,8-14H2,1H3/t20-/m1/s1
InChIKeyVFMYEXGEQZXQDB-HXUWFJFHSA-N
MW456.01 g/mol
LogP5.32
Rot. Bonds6

About (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26279277) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID26279277
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name(2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2
InChIInChI=1S/C24H26ClN3O2S/c1-27(13-17-15-31-16-26-17)23(29)20-12-24(20)8-10-28(11-9-24)14-18-6-7-22(30-18)19-4-2-3-5-21(19)25/h2-7,15-16,20H,8-14H2,1H3/t20-/m1/s1
InChIKeyVFMYEXGEQZXQDB-HXUWFJFHSA-N
XLogP5.32
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 26279277) is (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is CN(Cc1cscn1)C(=O)[C@H]1CC12CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2.
What is the InChIKey of (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is VFMYEXGEQZXQDB-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-27(13-17-15-31-16-26-17)23(29)20-12-24(20)8-10-28(11-9-24)14-18-6-7-22(30-18)19-4-2-3-5-21(19)25/h2-7,15-16,20H,8-14H2,1H3/t20-/m1/s1.
What are the key properties of (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 456.01 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[5-(2-chlorophenyl)furan-2-yl]methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26279277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).