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-(oxan-4-ylsulfonyl)urea

C25H33ClN6O5S2 — CID 170089653

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-(oxan-4-ylsulfonyl)urea

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-(oxan-4-ylsulfonyl)urea (PubChem CID 170089653) has the molecular formula C25H33ClN6O5S2 and a molecular weight of 597.16 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-(oxan-4-ylsulfonyl)urea.

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-(oxan-4-ylsulfonyl)urea
• PubChem CID: 170089653
• Molecular Formula: C25H33ClN6O5S2
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.16
• 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-(oxan-4-ylsulfonyl)urea
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)C5CCOCC5)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C25H33ClN6O5S2/c1-16-23(27)25(15-37-16)7-9-32(10-8-25)20-13-29-21(14-28-20)38-19-4-2-3-18(22(19)26)30-24(33)31-39(34,35)17-5-11-36-12-6-17/h2-4,13-14,16-17,23H,5-12,15,27H2,1H3,(H2,30,31,33)/t16-,23+/m0/s1
• InChIKey: OPWVDIOXBMKBPE-QMHKHESXSA-N
• XLogP: 3.24
• TPSA: 148.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(oxan-4-ylsulfonyl)urea?

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-(oxan-4-ylsulfonyl)urea (CID 170089653) 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-(oxan-4-ylsulfonyl)urea.

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-(oxan-4-ylsulfonyl)urea?

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-(oxan-4-ylsulfonyl)urea is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)C5CCOCC5)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-(oxan-4-ylsulfonyl)urea?

The InChIKey is OPWVDIOXBMKBPE-QMHKHESXSA-N. The full InChI is InChI=1S/C25H33ClN6O5S2/c1-16-23(27)25(15-37-16)7-9-32(10-8-25)20-13-29-21(14-28-20)38-19-4-2-3-18(22(19)26)30-24(33)31-39(34,35)17-5-11-36-12-6-17/h2-4,13-14,16-17,23H,5-12,15,27H2,1H3,(H2,30,31,33)/t16-,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-(oxan-4-ylsulfonyl)urea?

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-(oxan-4-ylsulfonyl)urea has a molecular weight of 597.16 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-(oxan-4-ylsulfonyl)urea is sourced from PubChem (CID 170089653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).