1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one

C17H17BrN4O2S — CID 86881443

IUPAC1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1nc(CC(=O)N2CCc3cc(Br)ccc32)cs1
InChIInChI=1S/C17H17BrN4O2S/c18-12-2-3-14-11(8-12)4-7-21(14)15(23)9-13-10-25-17(20-13)22-6-1-5-19-16(22)24/h2-3,8,10H,1,4-7,9H2,(H,19,24)
InChIKeyJTFMQXHZKWYOJL-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.96
Rot. Bonds3

About 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one

1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one (PubChem CID 86881443) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
PubChem CID86881443
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1nc(CC(=O)N2CCc3cc(Br)ccc32)cs1
InChIInChI=1S/C17H17BrN4O2S/c18-12-2-3-14-11(8-12)4-7-21(14)15(23)9-13-10-25-17(20-13)22-6-1-5-19-16(22)24/h2-3,8,10H,1,4-7,9H2,(H,19,24)
InChIKeyJTFMQXHZKWYOJL-UHFFFAOYSA-N
XLogP2.96
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one (CID 86881443) is 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one is O=C1NCCCN1c1nc(CC(=O)N2CCc3cc(Br)ccc32)cs1.
What is the InChIKey of 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
The InChIKey is JTFMQXHZKWYOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c18-12-2-3-14-11(8-12)4-7-21(14)15(23)9-13-10-25-17(20-13)22-6-1-5-19-16(22)24/h2-3,8,10H,1,4-7,9H2,(H,19,24).
What are the key properties of 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one?
1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one has a molecular weight of 421.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 86881443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).