1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one

C13H18N4OS — CID 116565662

IUPAC1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
SMILESO=C(Cc1cn2ccsc2n1)CN1CCCNCC1
InChIInChI=1S/C13H18N4OS/c18-12(10-16-4-1-2-14-3-5-16)8-11-9-17-6-7-19-13(17)15-11/h6-7,9,14H,1-5,8,10H2
InChIKeyHXYXLGQCFGTNFR-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.80
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one

1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one (PubChem CID 116565662) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
PubChem CID116565662
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
SMILESO=C(Cc1cn2ccsc2n1)CN1CCCNCC1
InChIInChI=1S/C13H18N4OS/c18-12(10-16-4-1-2-14-3-5-16)8-11-9-17-6-7-19-13(17)15-11/h6-7,9,14H,1-5,8,10H2
InChIKeyHXYXLGQCFGTNFR-UHFFFAOYSA-N
XLogP0.80
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one
CID 116565556
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120997345
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-pyrrolidin-3-ylethanone
CID 116568454
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-(1-methylcyclohexyl)ethanone
CID 106829683
1-imidazo[2,1-b][1,3]thiazol-6-yl-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588755
4-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)piperidin-4-ol
CID 115332763
1-imidazo[2,1-b][1,3]thiazol-6-yl-4-methoxybutan-2-one
CID 115333077
4-amino-1-imidazo[2,1-b][1,3]thiazol-6-ylpentan-2-one
CID 116556049
1-imidazo[2,1-b][1,3]thiazol-6-yl-3-propan-2-yloxypropan-2-one
CID 105123189
3-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3,10-diazaspiro[5.6]dodecan-9-one
CID 56718537
2-[4-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 115334182
1-(2-aminoethoxy)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
CID 116591105

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one (CID 116565662) is 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one is O=C(Cc1cn2ccsc2n1)CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one?
The InChIKey is HXYXLGQCFGTNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c18-12(10-16-4-1-2-14-3-5-16)8-11-9-17-6-7-19-13(17)15-11/h6-7,9,14H,1-5,8,10H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one?
1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one has a molecular weight of 278.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one is sourced from PubChem (CID 116565662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).