2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one

C41H34N8O5S2 — CID 174619066

IUPAC2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIInChI=1S/C41H34N8O5S2/c1-23(27-5-3-7-29(15-27)31-19-44-40-48(31)46-38(55-40)42-17-25-9-11-33-35(13-25)53-21-51-33)37(50)24(2)28-6-4-8-30(16-28)32-20-45-41-49(32)47-39(56-41)43-18-26-10-12-34-36(14-26)54-22-52-34/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyDRFNJJREUMQMPK-UHFFFAOYSA-N
MW782.91 g/mol
LogP8.39
Rot. Bonds12

About 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one

2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one (PubChem CID 174619066) has the molecular formula C41H34N8O5S2 and a molecular weight of 782.91 g/mol. Its IUPAC name is 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
PubChem CID174619066
Molecular FormulaC41H34N8O5S2
Molecular Weight782.91 g/mol
Exact Mass782.21
IUPAC Name2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
SMILESCC(C(=O)C(C)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1
InChIInChI=1S/C41H34N8O5S2/c1-23(27-5-3-7-29(15-27)31-19-44-40-48(31)46-38(55-40)42-17-25-9-11-33-35(13-25)53-21-51-33)37(50)24(2)28-6-4-8-30(16-28)32-20-45-41-49(32)47-39(56-41)43-18-26-10-12-34-36(14-26)54-22-52-34/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3,(H,42,46)(H,43,47)
InChIKeyDRFNJJREUMQMPK-UHFFFAOYSA-N
XLogP8.39
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one (CID 174619066) is 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one.
What is the SMILES notation for 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one is CC(C(=O)C(C)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1)c1cccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)c1.
What is the InChIKey of 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
The InChIKey is DRFNJJREUMQMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N8O5S2/c1-23(27-5-3-7-29(15-27)31-19-44-40-48(31)46-38(55-40)42-17-25-9-11-33-35(13-25)53-21-51-33)37(50)24(2)28-6-4-8-30(16-28)32-20-45-41-49(32)47-39(56-41)43-18-26-10-12-34-36(14-26)54-22-52-34/h3-16,19-20,23-24H,17-18,21-22H2,1-2H3,(H,42,46)(H,43,47).
What are the key properties of 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one has a molecular weight of 782.91 g/mol, XLogP of 8.39, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-[2-(1,3-benzodioxol-5-ylmethylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one is sourced from PubChem (CID 174619066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).