N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine

C45H42N8O2S4 — CID 154952911

About N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine

N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine (PubChem CID 154952911) has the molecular formula C45H42N8O2S4 and a molecular weight of 855.15 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine
• PubChem CID: 154952911
• Molecular Formula: C45H42N8O2S4
• Molecular Weight: 855.15 g/mol
• Exact Mass: 854.23
• IUPAC Name: N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine
• SMILES: CCN1CC[C@H](c2cc3c(Nc4ccc5scnc5c4)cc(-c4cc(Nc5ccnc6sc(C7=CCNC78CCOCC8)cc56)cc5ncsc45)nc3s2)[C@@]12CCOC2
• InChI: InChI=1S/C45H42N8O2S4/c1-2-53-13-7-32(45(53)10-16-55-23-45)40-21-30-35(50-26-3-4-38-36(18-26)47-24-56-38)22-34(52-43(30)59-40)28-17-27(19-37-41(28)57-25-48-37)51-33-6-11-46-42-29(33)20-39(58-42)31-5-12-49-44(31)8-14-54-15-9-44/h3-6,11,17-22,24-25,32,49H,2,7-10,12-16,23H2,1H3,(H,46,51)(H,50,52)/t32-,45+/m1/s1
• InChIKey: WMKPUXNPLJYZQY-XYBZJIQMSA-N
• XLogP: 10.78
• TPSA: 109.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.15
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

The IUPAC name of N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine (CID 154952911) is N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine.

What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine is CCN1CC[C@H](c2cc3c(Nc4ccc5scnc5c4)cc(-c4cc(Nc5ccnc6sc(C7=CCNC78CCOCC8)cc56)cc5ncsc45)nc3s2)[C@@]12CCOC2.

What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

The InChIKey is WMKPUXNPLJYZQY-XYBZJIQMSA-N. The full InChI is InChI=1S/C45H42N8O2S4/c1-2-53-13-7-32(45(53)10-16-55-23-45)40-21-30-35(50-26-3-4-38-36(18-26)47-24-56-38)22-34(52-43(30)59-40)28-17-27(19-37-41(28)57-25-48-37)51-33-6-11-46-42-29(33)20-39(58-42)31-5-12-49-44(31)8-14-54-15-9-44/h3-6,11,17-22,24-25,32,49H,2,7-10,12-16,23H2,1H3,(H,46,51)(H,50,52)/t32-,45+/m1/s1.

What are the key properties of N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine?

N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine has a molecular weight of 855.15 g/mol, XLogP of 10.78, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-5-yl)-2-[(4S,5R)-1-ethyl-7-oxa-1-azaspiro[4.4]nonan-4-yl]-6-[5-[[2-(8-oxa-1-azaspiro[4.5]dec-3-en-4-yl)thieno[2,3-b]pyridin-4-yl]amino]-1,3-benzothiazol-7-yl]thieno[2,3-b]pyridin-4-amine is sourced from PubChem (CID 154952911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).