[1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium

C24H31ClN5O3S2+ — CID 174134898

About [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium

[1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium (PubChem CID 174134898) has the molecular formula C24H31ClN5O3S2+ and a molecular weight of 537.13 g/mol. Its IUPAC name is [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium.

Molecular Properties

• Compound Name: [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium
• PubChem CID: 174134898
• Molecular Formula: C24H31ClN5O3S2+
• Molecular Weight: 537.13 g/mol
• Exact Mass: 536.16
• IUPAC Name: [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Sc1ccnc(N2CC(C[S+]=O)C2)c1Cl
• InChI: InChI=1S/C24H31ClN5O3S2/c1-15-9-24(14-33-15)4-7-29(8-5-24)21-18(12-31)28-23(16(2)27-21)35-19-3-6-26-22(20(19)25)30-10-17(11-30)13-34-32/h3,6,15,17,31H,4-5,7-14H2,1-2H3/q+1/t15-/m0/s1
• InChIKey: JCZRMWYDIOHRJP-HNNXBMFYSA-N
• XLogP: 3.74
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.13
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium?

The IUPAC name of [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium (CID 174134898) is [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium.

What is the SMILES notation for [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium?

The canonical SMILES for [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Sc1ccnc(N2CC(C[S+]=O)C2)c1Cl.

What is the InChIKey of [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium?

The InChIKey is JCZRMWYDIOHRJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31ClN5O3S2/c1-15-9-24(14-33-15)4-7-29(8-5-24)21-18(12-31)28-23(16(2)27-21)35-19-3-6-26-22(20(19)25)30-10-17(11-30)13-34-32/h3,6,15,17,31H,4-5,7-14H2,1-2H3/q+1/t15-/m0/s1.

What are the key properties of [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium?

[1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium has a molecular weight of 537.13 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-chloro-4-[6-(hydroxymethyl)-3-methyl-5-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-pyridinyl]azetidin-3-yl]methyl-oxosulfanium is sourced from PubChem (CID 174134898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).