1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one

C15H9F3N6OS — CID 151739998

IUPAC1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one
SMILESO=C1C=CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)CC=N1
InChIInChI=1S/C15H9F3N6OS/c16-15(17,18)10-8-24-9(7-21-14(24)26-10)13-20-3-1-11(22-13)23-5-2-12(25)19-4-6-23/h1-5,7-8H,6H2
InChIKeyRMIDFMFRNYDSMY-UHFFFAOYSA-N
MW378.34 g/mol
LogP2.80
Rot. Bonds2

About 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one

1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one (PubChem CID 151739998) has the molecular formula C15H9F3N6OS and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one.

Molecular Properties

Compound Name1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one
PubChem CID151739998
Molecular FormulaC15H9F3N6OS
Molecular Weight378.34 g/mol
Exact Mass378.05
IUPAC Name1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one
SMILESO=C1C=CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)CC=N1
InChIInChI=1S/C15H9F3N6OS/c16-15(17,18)10-8-24-9(7-21-14(24)26-10)13-20-3-1-11(22-13)23-5-2-12(25)19-4-6-23/h1-5,7-8H,6H2
InChIKeyRMIDFMFRNYDSMY-UHFFFAOYSA-N
XLogP2.80
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139343336
1-[2-[2-(Trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 139343520
2-(Difluoromethyl)-5-(4-methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole
CID 139343758
5-(4-Chloropyrimidin-2-yl)-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139343827
5-(4-Chloropyrimidin-2-yl)-2-(difluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139343844
5-(4-Methylsulfanylpyrimidin-2-yl)-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 139343883
1-[2-[2-(Trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 153331001
2-(Difluoromethyl)-5-(4-methylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole
CID 153418445
4-[2-[2-(Trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]morpholine
CID 167202091
1-[2-[2-(Trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330897
5-(4-Methylpyrimidin-2-yl)-2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazole
CID 162574144
5-(4-Methylsulfanylpyrimidin-2-yl)imidazo[2,1-b][1,3]thiazole-2-carbaldehyde
CID 139343562

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one?
The IUPAC name of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one (CID 151739998) is 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one.
What is the SMILES notation for 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one?
The canonical SMILES for 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one is O=C1C=CN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)CC=N1.
What is the InChIKey of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one?
The InChIKey is RMIDFMFRNYDSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N6OS/c16-15(17,18)10-8-24-9(7-21-14(24)26-10)13-20-3-1-11(22-13)23-5-2-12(25)19-4-6-23/h1-5,7-8H,6H2.
What are the key properties of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one?
1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one has a molecular weight of 378.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one is sourced from PubChem (CID 151739998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).