2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C18H26N6O2S — CID 18225170

IUPAC2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)sc2n1
InChIInChI=1S/C18H26N6O2S/c1-14-12-15(25)24-17(19-14)27-18(20-24)23-10-8-21(9-11-23)13-16(26)22-6-4-2-3-5-7-22/h12H,2-11,13H2,1H3
InChIKeyCUDLPFVUWYNFFW-UHFFFAOYSA-N
MW390.51 g/mol
LogP0.98
Rot. Bonds3

About 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 18225170) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID18225170
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)n2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)sc2n1
InChIInChI=1S/C18H26N6O2S/c1-14-12-15(25)24-17(19-14)27-18(20-24)23-10-8-21(9-11-23)13-16(26)22-6-4-2-3-5-7-22/h12H,2-11,13H2,1H3
InChIKeyCUDLPFVUWYNFFW-UHFFFAOYSA-N
XLogP0.98
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 18225170) is 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)n2nc(N3CCN(CC(=O)N4CCCCCC4)CC3)sc2n1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CUDLPFVUWYNFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-14-12-15(25)24-17(19-14)27-18(20-24)23-10-8-21(9-11-23)13-16(26)22-6-4-2-3-5-7-22/h12H,2-11,13H2,1H3.
What are the key properties of 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 390.51 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 18225170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).