(3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C27H29ClN6O3S2 — CID 166465083

About (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 166465083) has the molecular formula C27H29ClN6O3S2 and a molecular weight of 585.16 g/mol. Its IUPAC name is (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 166465083
• Molecular Formula: C27H29ClN6O3S2
• Molecular Weight: 585.16 g/mol
• Exact Mass: 584.14
• IUPAC Name: (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5c(c4Cl)S(=O)(=O)N(Cc4ccccc4)C=N5)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C27H29ClN6O3S2/c1-18-26(29)27(16-37-18)9-11-33(12-10-27)22-13-31-23(14-30-22)38-21-8-7-20-25(24(21)28)39(35,36)34(17-32-20)15-19-5-3-2-4-6-19/h2-8,13-14,17-18,26H,9-12,15-16,29H2,1H3/t18-,26+/m0/s1
• InChIKey: GEPILBWODWVSCI-HFJWLAOPSA-N
• XLogP: 4.48
• TPSA: 114.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.16
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 166465083) is (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc(Sc4ccc5c(c4Cl)S(=O)(=O)N(Cc4ccccc4)C=N5)cn3)CC2)[C@@H]1N.

What is the InChIKey of (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is GEPILBWODWVSCI-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H29ClN6O3S2/c1-18-26(29)27(16-37-18)9-11-33(12-10-27)22-13-31-23(14-30-22)38-21-8-7-20-25(24(21)28)39(35,36)34(17-32-20)15-19-5-3-2-4-6-19/h2-8,13-14,17-18,26H,9-12,15-16,29H2,1H3/t18-,26+/m0/s1.

What are the key properties of (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 585.16 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[5-[(2-benzyl-8-chloro-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 166465083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).