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

C23H25ClN6O3S — CID 163551496

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]-1,3-oxazole-4-carboxamide

2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1,3-oxazole-4-carboxamide (PubChem CID 163551496) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 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]-1,3-oxazole-4-carboxamide.

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]-1,3-oxazole-4-carboxamide
• PubChem CID: 163551496
• Molecular Formula: C23H25ClN6O3S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.14
• 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]-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5nc(C(N)=O)co5)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C23H25ClN6O3S/c1-13-20(25)23(12-33-13)5-7-30(8-6-23)17-9-28-18(10-27-17)34-16-4-2-3-14(19(16)24)22-29-15(11-32-22)21(26)31/h2-4,9-11,13,20H,5-8,12,25H2,1H3,(H2,26,31)/t13-,20+/m0/s1
• InChIKey: FJLDWMLQHMVBKN-RNODOKPDSA-N
• XLogP: 3.37
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-1,3-oxazole-4-carboxamide?

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]-1,3-oxazole-4-carboxamide (CID 163551496) 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]-1,3-oxazole-4-carboxamide.

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]-1,3-oxazole-4-carboxamide?

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]-1,3-oxazole-4-carboxamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(-c5nc(C(N)=O)co5)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]-1,3-oxazole-4-carboxamide?

The InChIKey is FJLDWMLQHMVBKN-RNODOKPDSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-13-20(25)23(12-33-13)5-7-30(8-6-23)17-9-28-18(10-27-17)34-16-4-2-3-14(19(16)24)22-29-15(11-32-22)21(26)31/h2-4,9-11,13,20H,5-8,12,25H2,1H3,(H2,26,31)/t13-,20+/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]-1,3-oxazole-4-carboxamide?

2-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 163551496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).