1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea

C25H34ClN7O4S2 — CID 170089798

About 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea

1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea (PubChem CID 170089798) has the molecular formula C25H34ClN7O4S2 and a molecular weight of 596.18 g/mol. Its IUPAC name is 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea
• PubChem CID: 170089798
• Molecular Formula: C25H34ClN7O4S2
• Molecular Weight: 596.18 g/mol
• Exact Mass: 595.18
• IUPAC Name: 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)N5CCCCC5)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C25H34ClN7O4S2/c1-17-23(27)25(16-37-17)8-12-32(13-9-25)20-14-29-21(15-28-20)38-19-7-5-6-18(22(19)26)30-24(34)31-39(35,36)33-10-3-2-4-11-33/h5-7,14-15,17,23H,2-4,8-13,16,27H2,1H3,(H2,30,31,34)/t17-,23+/m0/s1
• InChIKey: PFDZVZQJFWBUOA-GAJHUEQPSA-N
• XLogP: 3.47
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.18
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea?

The IUPAC name of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea (CID 170089798) is 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea.

What is the SMILES notation for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea?

The canonical SMILES for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)N5CCCCC5)c4Cl)cn3)CC2)[C@@H]1N.

What is the InChIKey of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea?

The InChIKey is PFDZVZQJFWBUOA-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H34ClN7O4S2/c1-17-23(27)25(16-37-17)8-12-32(13-9-25)20-14-29-21(15-28-20)38-19-7-5-6-18(22(19)26)30-24(34)31-39(35,36)33-10-3-2-4-11-33/h5-7,14-15,17,23H,2-4,8-13,16,27H2,1H3,(H2,30,31,34)/t17-,23+/m0/s1.

What are the key properties of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea?

1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea has a molecular weight of 596.18 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-piperidin-1-ylsulfonylurea is sourced from PubChem (CID 170089798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).