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

C26H26Cl2FN5O2S — CID 167041073

IUPACN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-3-fluorobenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cccc(F)c5Cl)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C26H26Cl2FN5O2S/c1-15-24(30)26(14-36-15)8-10-34(11-9-26)20-12-32-21(13-31-20)37-19-7-3-6-18(23(19)28)33-25(35)16-4-2-5-17(29)22(16)27/h2-7,12-13,15,24H,8-11,14,30H2,1H3,(H,33,35)/t15-,24+/m0/s1
InChIKeyARICCOZRHGWDRS-IZHWHUGBSA-N
MW562.50 g/mol
LogP5.66
Rot. Bonds5

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]-2-chloro-3-fluorobenzamide

N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-3-fluorobenzamide (PubChem CID 167041073) has the molecular formula C26H26Cl2FN5O2S and a molecular weight of 562.50 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]-2-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-3-fluorobenzamide
PubChem CID167041073
Molecular FormulaC26H26Cl2FN5O2S
Molecular Weight562.50 g/mol
Exact Mass561.12
IUPAC NameN-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-3-fluorobenzamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cccc(F)c5Cl)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C26H26Cl2FN5O2S/c1-15-24(30)26(14-36-15)8-10-34(11-9-26)20-12-32-21(13-31-20)37-19-7-3-6-18(23(19)28)33-25(35)16-4-2-5-17(29)22(16)27/h2-7,12-13,15,24H,8-11,14,30H2,1H3,(H,33,35)/t15-,24+/m0/s1
InChIKeyARICCOZRHGWDRS-IZHWHUGBSA-N
XLogP5.66
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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]-2-chloro-3-fluorobenzamide?
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]-2-chloro-3-fluorobenzamide (CID 167041073) 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]-2-chloro-3-fluorobenzamide.
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]-2-chloro-3-fluorobenzamide?
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]-2-chloro-3-fluorobenzamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5cccc(F)c5Cl)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]-2-chloro-3-fluorobenzamide?
The InChIKey is ARICCOZRHGWDRS-IZHWHUGBSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O2S/c1-15-24(30)26(14-36-15)8-10-34(11-9-26)20-12-32-21(13-31-20)37-19-7-3-6-18(23(19)28)33-25(35)16-4-2-5-17(29)22(16)27/h2-7,12-13,15,24H,8-11,14,30H2,1H3,(H,33,35)/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]-2-chloro-3-fluorobenzamide?
N-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-2-chloro-3-fluorobenzamide has a molecular weight of 562.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-chloro-3-fluorobenzamide is sourced from PubChem (CID 167041073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).