methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

C40H41FN8O4S2 — CID 155593699

IUPACmethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCOc1ccc(C#CCN2CCC3(CC2)CNC(=O)C3)cc1F
InChIInChI=1S/C40H41FN8O4S2/c1-25-27-9-6-18-49(36(27)47-46-35(25)45-38-43-29-10-3-4-11-31(29)54-38)39-44-34(37(51)52-2)32(55-39)12-7-21-53-30-14-13-26(22-28(30)41)8-5-17-48-19-15-40(16-20-48)23-33(50)42-24-40/h3-4,10-11,13-14,22H,6-7,9,12,15-21,23-24H2,1-2H3,(H,42,50)(H,43,45,46)
InChIKeyQZHKIDYTUUTBPP-UHFFFAOYSA-N
MW780.95 g/mol
LogP6.57
Rot. Bonds10

About methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate

methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 155593699) has the molecular formula C40H41FN8O4S2 and a molecular weight of 780.95 g/mol. Its IUPAC name is methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID155593699
Molecular FormulaC40H41FN8O4S2
Molecular Weight780.95 g/mol
Exact Mass780.27
IUPAC Namemethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCOc1ccc(C#CCN2CCC3(CC2)CNC(=O)C3)cc1F
InChIInChI=1S/C40H41FN8O4S2/c1-25-27-9-6-18-49(36(27)47-46-35(25)45-38-43-29-10-3-4-11-31(29)54-38)39-44-34(37(51)52-2)32(55-39)12-7-21-53-30-14-13-26(22-28(30)41)8-5-17-48-19-15-40(16-20-48)23-33(50)42-24-40/h3-4,10-11,13-14,22H,6-7,9,12,15-21,23-24H2,1-2H3,(H,42,50)(H,43,45,46)
InChIKeyQZHKIDYTUUTBPP-UHFFFAOYSA-N
XLogP6.57
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

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CID 132045650
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CID 132045721
CID 132045721
CID 132045911
CID 132045911
CID 132046171
CID 132046171
CID 132046175
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CID 140966732
CID 140966732
CID 155592245
CID 155592245
CID 155592247
CID 155592247
CID 155592250
CID 155592250

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 155593699) is methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCOc1ccc(C#CCN2CCC3(CC2)CNC(=O)C3)cc1F.
What is the InChIKey of methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QZHKIDYTUUTBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN8O4S2/c1-25-27-9-6-18-49(36(27)47-46-35(25)45-38-43-29-10-3-4-11-31(29)54-38)39-44-34(37(51)52-2)32(55-39)12-7-21-53-30-14-13-26(22-28(30)41)8-5-17-48-19-15-40(16-20-48)23-33(50)42-24-40/h3-4,10-11,13-14,22H,6-7,9,12,15-21,23-24H2,1-2H3,(H,42,50)(H,43,45,46).
What are the key properties of methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 780.95 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[2-fluoro-4-[3-(3-oxo-2,8-diazaspiro[4.5]decan-8-yl)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).