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

C27H28Cl2N4O3S — CID 164961892

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

2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone (PubChem CID 164961892) has the molecular formula C27H28Cl2N4O3S and a molecular weight of 559.52 g/mol. Its IUPAC name is 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone
• PubChem CID: 164961892
• Molecular Formula: C27H28Cl2N4O3S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.13
• IUPAC Name: 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(CC(=O)c5cc(Cl)ccc5O)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C27H28Cl2N4O3S/c1-16-26(30)27(15-36-16)7-9-33(10-8-27)23-13-32-24(14-31-23)37-22-4-2-3-17(25(22)29)11-21(35)19-12-18(28)5-6-20(19)34/h2-6,12-14,16,26,34H,7-11,15,30H2,1H3/t16-,26+/m0/s1
• InChIKey: DHYVXSBXVUHXKN-YHAMSUFESA-N
• XLogP: 5.40
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone (CID 164961892) is 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone.

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

The canonical SMILES for 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(CC(=O)c5cc(Cl)ccc5O)c4Cl)cn3)CC2)[C@@H]1N.

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

The InChIKey is DHYVXSBXVUHXKN-YHAMSUFESA-N. The full InChI is InChI=1S/C27H28Cl2N4O3S/c1-16-26(30)27(15-36-16)7-9-33(10-8-27)23-13-32-24(14-31-23)37-22-4-2-3-17(25(22)29)11-21(35)19-12-18(28)5-6-20(19)34/h2-6,12-14,16,26,34H,7-11,15,30H2,1H3/t16-,26+/m0/s1.

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

2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone has a molecular weight of 559.52 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1-(5-chloro-2-hydroxyphenyl)ethanone is sourced from PubChem (CID 164961892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).