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

C15H13F3N6OS — CID 139343520

IUPAC1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)CCN1
InChIInChI=1S/C15H13F3N6OS/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/h1,3,7-8H,2,4-6H2,(H,19,25)
InChIKeyCEJBEDMVAXCXLB-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.20
Rot. Bonds2

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

1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one (PubChem CID 139343520) has the molecular formula C15H13F3N6OS and a molecular weight of 382.37 g/mol. Its IUPAC name is 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
PubChem CID139343520
Molecular FormulaC15H13F3N6OS
Molecular Weight382.37 g/mol
Exact Mass382.08
IUPAC Name1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)CCN1
InChIInChI=1S/C15H13F3N6OS/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/h1,3,7-8H,2,4-6H2,(H,19,25)
InChIKeyCEJBEDMVAXCXLB-UHFFFAOYSA-N
XLogP2.20
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
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]piperidine-3-carboxamide
CID 153331001
1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-2H-1,4-diazepin-5-one
CID 151739998
1-[2-[2-(Trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]piperidin-3-amine
CID 153330897
N-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclobutyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 154855795
1-[5-(Aminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
CID 55135279
1-[5-(Ethylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
CID 63004159
1-[5-[(Cyclopropylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
CID 63004333
1-[5-(Propylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
CID 63004335
1-[5-(Methylaminomethyl)imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
CID 63004495
1-[5-[(Propan-2-ylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]-1,4-diazepan-5-one
CID 63004497
1-(2-Cyclopropylpyrimidin-5-yl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea
CID 71879361

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]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one (CID 139343520) is 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one is O=C1CCN(c2ccnc(-c3cnc4sc(C(F)(F)F)cn34)n2)CCN1.
What is the InChIKey of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
The InChIKey is CEJBEDMVAXCXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6OS/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/h1,3,7-8H,2,4-6H2,(H,19,25).
What are the key properties of 1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one?
1-[2-[2-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-4-yl]-1,4-diazepan-5-one has a molecular weight of 382.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 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]-1,4-diazepan-5-one is sourced from PubChem (CID 139343520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).