(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide

C23H24ClN3O2S — CID 42399151

About (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42399151) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 42399151
• Molecular Formula: C23H24ClN3O2S
• Molecular Weight: 441.98 g/mol
• Exact Mass: 441.13
• IUPAC Name: (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2nc4ccccc4s2)CC3)cc1Cl
• InChI: InChI=1S/C23H24ClN3O2S/c1-29-19-7-6-15(12-17(19)24)25-22(28)16-13-23(16)8-10-27(11-9-23)14-21-26-18-4-2-3-5-20(18)30-21/h2-7,12,16H,8-11,13-14H2,1H3,(H,25,28)/t16-/m1/s1
• InChIKey: LKCFWNCBVIXALN-MRXNPFEDSA-N
• XLogP: 5.20
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42399151) is (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide is COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2nc4ccccc4s2)CC3)cc1Cl.

What is the InChIKey of (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is LKCFWNCBVIXALN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-29-19-7-6-15(12-17(19)24)25-22(28)16-13-23(16)8-10-27(11-9-23)14-21-26-18-4-2-3-5-20(18)30-21/h2-7,12,16H,8-11,13-14H2,1H3,(H,25,28)/t16-/m1/s1.

What are the key properties of (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42399151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).