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

C27H28ClN3O3S — CID 165035812

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

2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone (PubChem CID 165035812) has the molecular formula C27H28ClN3O3S and a molecular weight of 510.06 g/mol. Its IUPAC name is 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone
• PubChem CID: 165035812
• Molecular Formula: C27H28ClN3O3S
• Molecular Weight: 510.06 g/mol
• Exact Mass: 509.15
• IUPAC Name: 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone
• SMILES: C[C@@H]1COCC12CCN(c1cnc(Sc3cccc(CC(=O)c4ccccc4O)c3Cl)cn1)CC2
• InChI: InChI=1S/C27H28ClN3O3S/c1-18-16-34-17-27(18)9-11-31(12-10-27)24-14-30-25(15-29-24)35-23-8-4-5-19(26(23)28)13-22(33)20-6-2-3-7-21(20)32/h2-8,14-15,18,32H,9-13,16-17H2,1H3/t18-/m1/s1
• InChIKey: ZSMLCXTWHDMSJM-GOSISDBHSA-N
• XLogP: 5.67
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.06
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone (CID 165035812) is 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone.

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

The canonical SMILES for 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone is C[C@@H]1COCC12CCN(c1cnc(Sc3cccc(CC(=O)c4ccccc4O)c3Cl)cn1)CC2.

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

The InChIKey is ZSMLCXTWHDMSJM-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28ClN3O3S/c1-18-16-34-17-27(18)9-11-31(12-10-27)24-14-30-25(15-29-24)35-23-8-4-5-19(26(23)28)13-22(33)20-6-2-3-7-21(20)32/h2-8,14-15,18,32H,9-13,16-17H2,1H3/t18-/m1/s1.

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

2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone has a molecular weight of 510.06 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-3-[5-[(4S)-4-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]-1-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 165035812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).