2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one

C21H26N4O2S — CID 170048873

IUPAC2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC(c1ccc2c(c1)OCC2)N1CCCN(c2nc3c(s2)C(=O)NCC3)CC1
InChIInChI=1S/C21H26N4O2S/c1-14(16-4-3-15-6-12-27-18(15)13-16)24-8-2-9-25(11-10-24)21-23-17-5-7-22-20(26)19(17)28-21/h3-4,13-14H,2,5-12H2,1H3,(H,22,26)
InChIKeyJHFKDZCSOZDJLN-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.64
Rot. Bonds3

About 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one

2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one (PubChem CID 170048873) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
PubChem CID170048873
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
SMILESCC(c1ccc2c(c1)OCC2)N1CCCN(c2nc3c(s2)C(=O)NCC3)CC1
InChIInChI=1S/C21H26N4O2S/c1-14(16-4-3-15-6-12-27-18(15)13-16)24-8-2-9-25(11-10-24)21-23-17-5-7-22-20(26)19(17)28-21/h3-4,13-14H,2,5-12H2,1H3,(H,22,26)
InChIKeyJHFKDZCSOZDJLN-UHFFFAOYSA-N
XLogP2.64
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The IUPAC name of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one (CID 170048873) is 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one.
What is the SMILES notation for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The canonical SMILES for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one is CC(c1ccc2c(c1)OCC2)N1CCCN(c2nc3c(s2)C(=O)NCC3)CC1.
What is the InChIKey of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
The InChIKey is JHFKDZCSOZDJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14(16-4-3-15-6-12-27-18(15)13-16)24-8-2-9-25(11-10-24)21-23-17-5-7-22-20(26)19(17)28-21/h3-4,13-14H,2,5-12H2,1H3,(H,22,26).
What are the key properties of 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one?
2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one has a molecular weight of 398.53 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-diazepan-1-yl]-6,7-dihydro-5H-[1,3]thiazolo[5,4-c]pyridin-4-one is sourced from PubChem (CID 170048873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).