1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

C26H31N5O2S — CID 90464002

IUPAC1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESC=C(Nc1nc2ccc(OC)nc2s1)N1CC2(CCN(C(C)=O)C2)c2cc(CCCC)ccc21
InChIInChI=1S/C26H31N5O2S/c1-5-6-7-19-8-10-22-20(14-19)26(12-13-30(15-26)18(3)32)16-31(22)17(2)27-25-28-21-9-11-23(33-4)29-24(21)34-25/h8-11,14H,2,5-7,12-13,15-16H2,1,3-4H3,(H,27,28)
InChIKeyNEIXZNRJRGBAQW-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.94
Rot. Bonds7

About 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone

1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (PubChem CID 90464002) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
PubChem CID90464002
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
SMILESC=C(Nc1nc2ccc(OC)nc2s1)N1CC2(CCN(C(C)=O)C2)c2cc(CCCC)ccc21
InChIInChI=1S/C26H31N5O2S/c1-5-6-7-19-8-10-22-20(14-19)26(12-13-30(15-26)18(3)32)16-31(22)17(2)27-25-28-21-9-11-23(33-4)29-24(21)34-25/h8-11,14H,2,5-7,12-13,15-16H2,1,3-4H3,(H,27,28)
InChIKeyNEIXZNRJRGBAQW-UHFFFAOYSA-N
XLogP4.94
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The IUPAC name of 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone (CID 90464002) is 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The canonical SMILES for 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is C=C(Nc1nc2ccc(OC)nc2s1)N1CC2(CCN(C(C)=O)C2)c2cc(CCCC)ccc21.
What is the InChIKey of 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
The InChIKey is NEIXZNRJRGBAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-5-6-7-19-8-10-22-20(14-19)26(12-13-30(15-26)18(3)32)16-31(22)17(2)27-25-28-21-9-11-23(33-4)29-24(21)34-25/h8-11,14H,2,5-7,12-13,15-16H2,1,3-4H3,(H,27,28).
What are the key properties of 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone?
1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone has a molecular weight of 477.63 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butyl-1-[1-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]ethenyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone is sourced from PubChem (CID 90464002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).