(1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane

C30H33N9O3S — CID 167053744

About (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane

(1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane (PubChem CID 167053744) has the molecular formula C30H33N9O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane.

Molecular Properties

• Compound Name: (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane
• PubChem CID: 167053744
• Molecular Formula: C30H33N9O3S
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.24
• IUPAC Name: (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane
• SMILES: COCCN1CCN(c2nc3c(N4C[C@@H]5OCC54)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3s2)CC1
• InChI: InChI=1S/C30H33N9O3S/c1-18-19-15-32-39(22(19)12-21(33-18)20-14-31-5-4-24(20)41-3)27-13-26-28(29(34-27)38-16-25-23(38)17-42-25)35-30(43-26)37-8-6-36(7-9-37)10-11-40-2/h4-5,12-15,23,25H,6-11,16-17H2,1-3H3/t23?,25-/m0/s1
• InChIKey: ZLOWBTVZWIIFGX-YNMFNDETSA-N
• XLogP: 3.16
• TPSA: 106.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?

The IUPAC name of (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane (CID 167053744) is (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane.

What is the SMILES notation for (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?

The canonical SMILES for (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane is COCCN1CCN(c2nc3c(N4C[C@@H]5OCC54)nc(-n4ncc5c(C)nc(-c6cnccc6OC)cc54)cc3s2)CC1.

What is the InChIKey of (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?

The InChIKey is ZLOWBTVZWIIFGX-YNMFNDETSA-N. The full InChI is InChI=1S/C30H33N9O3S/c1-18-19-15-32-39(22(19)12-21(33-18)20-14-31-5-4-24(20)41-3)27-13-26-28(29(34-27)38-16-25-23(38)17-42-25)35-30(43-26)37-8-6-36(7-9-37)10-11-40-2/h4-5,12-15,23,25H,6-11,16-17H2,1-3H3/t23?,25-/m0/s1.

What are the key properties of (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane?

(1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane has a molecular weight of 599.72 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-5-[2-[4-(2-methoxyethyl)piperazin-1-yl]-6-[6-(4-methoxy-3-pyridinyl)-4-methylpyrazolo[4,3-c]pyridin-1-yl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.0]hexane is sourced from PubChem (CID 167053744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).