(4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one

C18H22N4O2S — CID 97485043

About (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one

(4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97485043) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 97485043
• Molecular Formula: C18H22N4O2S
• Molecular Weight: 358.47 g/mol
• Exact Mass: 358.15
• IUPAC Name: (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cc1csc(CN2CC[C@]3(C2)C(=O)NC[C@H]3COc2ccccn2)n1
• InChI: InChI=1S/C18H22N4O2S/c1-13-11-25-16(21-13)9-22-7-5-18(12-22)14(8-20-17(18)23)10-24-15-4-2-3-6-19-15/h2-4,6,11,14H,5,7-10,12H2,1H3,(H,20,23)/t14-,18+/m0/s1
• InChIKey: XYPACDREBIWBCA-KBXCAEBGSA-N
• XLogP: 1.86
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.47
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97485043) is (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one is Cc1csc(CN2CC[C@]3(C2)C(=O)NC[C@H]3COc2ccccn2)n1.

What is the InChIKey of (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is XYPACDREBIWBCA-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-13-11-25-16(21-13)9-22-7-5-18(12-22)14(8-20-17(18)23)10-24-15-4-2-3-6-19-15/h2-4,6,11,14H,5,7-10,12H2,1H3,(H,20,23)/t14-,18+/m0/s1.

What are the key properties of (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one?

(4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 358.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97485043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).