(S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

C24H30N6O4S2 — CID 163646203

About (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 163646203) has the molecular formula C24H30N6O4S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 163646203
• Molecular Formula: C24H30N6O4S2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.18
• IUPAC Name: (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)[S@](=O)N[C@@H]1COCC12CCN(c1cnc(Sc3cccc4c3C(=O)C(=O)N4)c(N)n1)CC2
• InChI: InChI=1S/C24H30N6O4S2/c1-23(2,3)36(33)29-16-12-34-13-24(16)7-9-30(10-8-24)17-11-26-22(20(25)28-17)35-15-6-4-5-14-18(15)19(31)21(32)27-14/h4-6,11,16,29H,7-10,12-13H2,1-3H3,(H2,25,28)(H,27,31,32)/t16-,36+/m1/s1
• InChIKey: IIKOXGSRUXVCOG-RJDSNXINSA-N
• XLogP: 2.38
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide (CID 163646203) is (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H]1COCC12CCN(c1cnc(Sc3cccc4c3C(=O)C(=O)N4)c(N)n1)CC2.

What is the InChIKey of (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is IIKOXGSRUXVCOG-RJDSNXINSA-N. The full InChI is InChI=1S/C24H30N6O4S2/c1-23(2,3)36(33)29-16-12-34-13-24(16)7-9-30(10-8-24)17-11-26-22(20(25)28-17)35-15-6-4-5-14-18(15)19(31)21(32)27-14/h4-6,11,16,29H,7-10,12-13H2,1-3H3,(H2,25,28)(H,27,31,32)/t16-,36+/m1/s1.

What are the key properties of (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide?

(S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 530.68 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-N-[(4S)-8-[6-amino-5-[(2,3-dioxo-1H-indol-4-yl)sulfanyl]pyrazin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 163646203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).