4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one

C18H15F3N4O2S — CID 56712815

IUPAC4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2csc3nc(-c4ccc(C(F)(F)F)cc4)cn23)CCCN1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)12-4-2-11(3-5-12)13-8-25-14(10-28-17(25)23-13)16(27)24-7-1-6-22-15(26)9-24/h2-5,8,10H,1,6-7,9H2,(H,22,26)
InChIKeyHJAGEDVPMUFZTQ-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.04
Rot. Bonds2

About 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one

4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 56712815) has the molecular formula C18H15F3N4O2S and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one
PubChem CID56712815
Molecular FormulaC18H15F3N4O2S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC Name4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2csc3nc(-c4ccc(C(F)(F)F)cc4)cn23)CCCN1
InChIInChI=1S/C18H15F3N4O2S/c19-18(20,21)12-4-2-11(3-5-12)13-8-25-14(10-28-17(25)23-13)16(27)24-7-1-6-22-15(26)9-24/h2-5,8,10H,1,6-7,9H2,(H,22,26)
InChIKeyHJAGEDVPMUFZTQ-UHFFFAOYSA-N
XLogP3.04
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one (CID 56712815) is 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2csc3nc(-c4ccc(C(F)(F)F)cc4)cn23)CCCN1.
What is the InChIKey of 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one?
The InChIKey is HJAGEDVPMUFZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S/c19-18(20,21)12-4-2-11(3-5-12)13-8-25-14(10-28-17(25)23-13)16(27)24-7-1-6-22-15(26)9-24/h2-5,8,10H,1,6-7,9H2,(H,22,26).
What are the key properties of 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one?
4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 408.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 56712815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).