3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine

C38H40FN7S5 — CID 168979158

IUPAC3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine
SMILESCc1cn2nc(-c3cc4sc(C(CCN)CCC5(C)CCC(c6cc7sc(-c8cc(F)c9c(c8)SC(C)N9)nc7s6)CC5)nc4s3)cc(C)c2n1
InChIInChI=1S/C38H40FN7S5/c1-19-13-26(45-46-18-20(2)41-33(19)46)28-17-31-37(49-28)43-34(50-31)23(8-12-40)7-11-38(4)9-5-22(6-10-38)27-16-30-36(48-27)44-35(51-30)24-14-25(39)32-29(15-24)47-21(3)42-32/h13-18,21-23,42H,5-12,40H2,1-4H3
InChIKeyNNEZAXGWAADDFD-UHFFFAOYSA-N
MW774.12 g/mol
LogP11.60
Rot. Bonds9

About 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine

3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine (PubChem CID 168979158) has the molecular formula C38H40FN7S5 and a molecular weight of 774.12 g/mol. Its IUPAC name is 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine.

Molecular Properties

Compound Name3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine
PubChem CID168979158
Molecular FormulaC38H40FN7S5
Molecular Weight774.12 g/mol
Exact Mass773.19
IUPAC Name3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine
SMILESCc1cn2nc(-c3cc4sc(C(CCN)CCC5(C)CCC(c6cc7sc(-c8cc(F)c9c(c8)SC(C)N9)nc7s6)CC5)nc4s3)cc(C)c2n1
InChIInChI=1S/C38H40FN7S5/c1-19-13-26(45-46-18-20(2)41-33(19)46)28-17-31-37(49-28)43-34(50-31)23(8-12-40)7-11-38(4)9-5-22(6-10-38)27-16-30-36(48-27)44-35(51-30)24-14-25(39)32-29(15-24)47-21(3)42-32/h13-18,21-23,42H,5-12,40H2,1-4H3
InChIKeyNNEZAXGWAADDFD-UHFFFAOYSA-N
XLogP11.60
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.12
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine?
The IUPAC name of 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine (CID 168979158) is 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine.
What is the SMILES notation for 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine?
The canonical SMILES for 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine is Cc1cn2nc(-c3cc4sc(C(CCN)CCC5(C)CCC(c6cc7sc(-c8cc(F)c9c(c8)SC(C)N9)nc7s6)CC5)nc4s3)cc(C)c2n1.
What is the InChIKey of 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine?
The InChIKey is NNEZAXGWAADDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN7S5/c1-19-13-26(45-46-18-20(2)41-33(19)46)28-17-31-37(49-28)43-34(50-31)23(8-12-40)7-11-38(4)9-5-22(6-10-38)27-16-30-36(48-27)44-35(51-30)24-14-25(39)32-29(15-24)47-21(3)42-32/h13-18,21-23,42H,5-12,40H2,1-4H3.
What are the key properties of 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine?
3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine has a molecular weight of 774.12 g/mol, XLogP of 11.60, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)thieno[2,3-d][1,3]thiazol-2-yl]-5-[4-[2-(4-fluoro-2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1-methylcyclohexyl]pentan-1-amine is sourced from PubChem (CID 168979158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).