methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate

C39H42N6O3S2Si — CID 164864280

IUPACmethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H42N6O3S2Si/c1-26-29-20-14-24-45(35(29)44-43-34(26)42-37-40-30-21-12-13-22-31(30)49-37)38-41-33(36(46)47-5)32(50-38)23-15-25-48-51(39(2,3)4,27-16-8-6-9-17-27)28-18-10-7-11-19-28/h6-13,16-19,21-22H,14-15,20,23-25H2,1-5H3,(H,40,42,43)
InChIKeyDVIJEGODQSQEDI-UHFFFAOYSA-N
MW735.02 g/mol
LogP7.97
Rot. Bonds11

About methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate (PubChem CID 164864280) has the molecular formula C39H42N6O3S2Si and a molecular weight of 735.02 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-[tert-butyl(diphenyl)silyl]oxypropyl]-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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate
PubChem CID164864280
Molecular FormulaC39H42N6O3S2Si
Molecular Weight735.02 g/mol
Exact Mass734.25
IUPAC Namemethyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H42N6O3S2Si/c1-26-29-20-14-24-45(35(29)44-43-34(26)42-37-40-30-21-12-13-22-31(30)49-37)38-41-33(36(46)47-5)32(50-38)23-15-25-48-51(39(2,3)4,27-16-8-6-9-17-27)28-18-10-7-11-19-28/h6-13,16-19,21-22H,14-15,20,23-25H2,1-5H3,(H,40,42,43)
InChIKeyDVIJEGODQSQEDI-UHFFFAOYSA-N
XLogP7.97
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate with MolForge

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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-[tert-butyl(diphenyl)silyl]oxypropyl]-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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate (CID 164864280) is methyl 2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl]-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-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-[tert-butyl(diphenyl)silyl]oxypropyl]-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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is DVIJEGODQSQEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3S2Si/c1-26-29-20-14-24-45(35(29)44-43-34(26)42-37-40-30-21-12-13-22-31(30)49-37)38-41-33(36(46)47-5)32(50-38)23-15-25-48-51(39(2,3)4,27-16-8-6-9-17-27)28-18-10-7-11-19-28/h6-13,16-19,21-22H,14-15,20,23-25H2,1-5H3,(H,40,42,43).
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-[tert-butyl(diphenyl)silyl]oxypropyl]-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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 735.02 g/mol, XLogP of 7.97, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-[tert-butyl(diphenyl)silyl]oxypropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 164864280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).