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

C26H27Cl2N5O3S — CID 166932722

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

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide (PubChem CID 166932722) has the molecular formula C26H27Cl2N5O3S and a molecular weight of 560.51 g/mol. Its IUPAC name is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide
• PubChem CID: 166932722
• Molecular Formula: C26H27Cl2N5O3S
• Molecular Weight: 560.51 g/mol
• Exact Mass: 559.12
• IUPAC Name: N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cc(Cl)ccc5O)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C26H27Cl2N5O3S/c1-15-24(29)26(14-36-15)7-9-33(10-8-26)21-12-31-22(13-30-21)37-20-4-2-3-18(23(20)28)32-25(35)17-11-16(27)5-6-19(17)34/h2-6,11-13,15,24,34H,7-10,14,29H2,1H3,(H,32,35)/t15-,24+/m0/s1
• InChIKey: LLACCQRLPLEDET-IZHWHUGBSA-N
• XLogP: 5.23
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide (CID 166932722) is N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide.

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

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

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

The InChIKey is LLACCQRLPLEDET-IZHWHUGBSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3S/c1-15-24(29)26(14-36-15)7-9-33(10-8-26)21-12-31-22(13-30-21)37-20-4-2-3-18(23(20)28)32-25(35)17-11-16(27)5-6-19(17)34/h2-6,11-13,15,24,34H,7-10,14,29H2,1H3,(H,32,35)/t15-,24+/m0/s1.

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

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide has a molecular weight of 560.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-5-chloro-2-hydroxybenzamide is sourced from PubChem (CID 166932722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).