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

C33H38N8OS2 — CID 174604197

IUPAC2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
SMILESCC(C)CNc1nn2c(-c3cccc(C(C)C(=O)C(C)c4cccc(-c5cnc6sc(NCC(C)C)nn56)c4)c3)cnc2s1
InChIInChI=1S/C33H38N8OS2/c1-19(2)15-34-30-38-40-27(17-36-32(40)43-30)25-11-7-9-23(13-25)21(5)29(42)22(6)24-10-8-12-26(14-24)28-18-37-33-41(28)39-31(44-33)35-16-20(3)4/h7-14,17-22H,15-16H2,1-6H3,(H,34,38)(H,35,39)
InChIKeySCHFTXVAPIKGCL-UHFFFAOYSA-N
MW626.86 g/mol
LogP7.84
Rot. Bonds12

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

2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one (PubChem CID 174604197) has the molecular formula C33H38N8OS2 and a molecular weight of 626.86 g/mol. Its IUPAC name is 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
PubChem CID174604197
Molecular FormulaC33H38N8OS2
Molecular Weight626.86 g/mol
Exact Mass626.26
IUPAC Name2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one
SMILESCC(C)CNc1nn2c(-c3cccc(C(C)C(=O)C(C)c4cccc(-c5cnc6sc(NCC(C)C)nn56)c4)c3)cnc2s1
InChIInChI=1S/C33H38N8OS2/c1-19(2)15-34-30-38-40-27(17-36-32(40)43-30)25-11-7-9-23(13-25)21(5)29(42)22(6)24-10-8-12-26(14-24)28-18-37-33-41(28)39-31(44-33)35-16-20(3)4/h7-14,17-22H,15-16H2,1-6H3,(H,34,38)(H,35,39)
InChIKeySCHFTXVAPIKGCL-UHFFFAOYSA-N
XLogP7.84
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.86
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
The IUPAC name of 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one (CID 174604197) is 2,4-bis[3-[2-(2-methylpropylamino)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-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
The canonical SMILES for 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one is CC(C)CNc1nn2c(-c3cccc(C(C)C(=O)C(C)c4cccc(-c5cnc6sc(NCC(C)C)nn56)c4)c3)cnc2s1.
What is the InChIKey of 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
The InChIKey is SCHFTXVAPIKGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8OS2/c1-19(2)15-34-30-38-40-27(17-36-32(40)43-30)25-11-7-9-23(13-25)21(5)29(42)22(6)24-10-8-12-26(14-24)28-18-37-33-41(28)39-31(44-33)35-16-20(3)4/h7-14,17-22H,15-16H2,1-6H3,(H,34,38)(H,35,39).
What are the key properties of 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one?
2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one has a molecular weight of 626.86 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-[2-(2-methylpropylamino)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]phenyl]pentan-3-one is sourced from PubChem (CID 174604197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).