1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol

C22H29ClN6O3S — CID 138544751

About 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol

1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol (PubChem CID 138544751) has the molecular formula C22H29ClN6O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
• PubChem CID: 138544751
• Molecular Formula: C22H29ClN6O3S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.17
• IUPAC Name: 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
• SMILES: C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N5CC(O)C5)c4Cl)nc3CO)CC2)[C@@H]1N
• InChI: InChI=1S/C22H29ClN6O3S/c1-13-19(24)22(12-32-13)3-6-28(7-4-22)20-15(11-30)27-17(8-26-20)33-16-2-5-25-21(18(16)23)29-9-14(31)10-29/h2,5,8,13-14,19,30-31H,3-4,6-7,9-12,24H2,1H3/t13-,19+/m0/s1
• InChIKey: WXGYFPCYXYWLQS-ORAYPTAESA-N
• XLogP: 1.68
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol?

The IUPAC name of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol (CID 138544751) is 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol.

What is the SMILES notation for 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol?

The canonical SMILES for 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc(N5CC(O)C5)c4Cl)nc3CO)CC2)[C@@H]1N.

What is the InChIKey of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol?

The InChIKey is WXGYFPCYXYWLQS-ORAYPTAESA-N. The full InChI is InChI=1S/C22H29ClN6O3S/c1-13-19(24)22(12-32-13)3-6-28(7-4-22)20-15(11-30)27-17(8-26-20)33-16-2-5-25-21(18(16)23)29-9-14(31)10-29/h2,5,8,13-14,19,30-31H,3-4,6-7,9-12,24H2,1H3/t13-,19+/m0/s1.

What are the key properties of 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol?

1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol has a molecular weight of 493.03 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 138544751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).