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

C23H29ClN6O4S2 — CID 170089651

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

1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea (PubChem CID 170089651) has the molecular formula C23H29ClN6O4S2 and a molecular weight of 553.11 g/mol. Its IUPAC name is 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea.

Molecular Properties

• Compound Name: 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
• PubChem CID: 170089651
• Molecular Formula: C23H29ClN6O4S2
• Molecular Weight: 553.11 g/mol
• Exact Mass: 552.14
• IUPAC Name: 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea
• SMILES: C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)C5CC5)c4Cl)cn3)CC2)[C@@H]1N
• InChI: InChI=1S/C23H29ClN6O4S2/c1-14-21(25)23(13-34-14)7-9-30(10-8-23)18-11-27-19(12-26-18)35-17-4-2-3-16(20(17)24)28-22(31)29-36(32,33)15-5-6-15/h2-4,11-12,14-15,21H,5-10,13,25H2,1H3,(H2,28,29,31)/t14-,21+/m0/s1
• InChIKey: FXDOALGAIPYEET-LHSJRXKWSA-N
• XLogP: 3.23
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.11
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea (CID 170089651) is 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea.

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

The canonical SMILES for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)C5CC5)c4Cl)cn3)CC2)[C@@H]1N.

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

The InChIKey is FXDOALGAIPYEET-LHSJRXKWSA-N. The full InChI is InChI=1S/C23H29ClN6O4S2/c1-14-21(25)23(13-34-14)7-9-30(10-8-23)18-11-27-19(12-26-18)35-17-4-2-3-16(20(17)24)28-22(31)29-36(32,33)15-5-6-15/h2-4,11-12,14-15,21H,5-10,13,25H2,1H3,(H2,28,29,31)/t14-,21+/m0/s1.

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

1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea has a molecular weight of 553.11 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-cyclopropylsulfonylurea is sourced from PubChem (CID 170089651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).