6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C23H30N6O2S — CID 20942916

IUPAC6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(CCC)c1nn2c(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1
InChIInChI=1S/C23H30N6O2S/c1-3-10-28(11-4-2)23-25-29-21(31)19(16-24-22(29)32-23)20(30)27-14-12-26(13-15-27)17-18-8-6-5-7-9-18/h5-9,16H,3-4,10-15,17H2,1-2H3
InChIKeyOWXWFTDPKJKGES-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.74
Rot. Bonds8

About 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20942916) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20942916
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCN(CCC)c1nn2c(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1
InChIInChI=1S/C23H30N6O2S/c1-3-10-28(11-4-2)23-25-29-21(31)19(16-24-22(29)32-23)20(30)27-14-12-26(13-15-27)17-18-8-6-5-7-9-18/h5-9,16H,3-4,10-15,17H2,1-2H3
InChIKeyOWXWFTDPKJKGES-UHFFFAOYSA-N
XLogP2.74
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20942916) is 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCN(CCC)c1nn2c(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2s1.
What is the InChIKey of 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is OWXWFTDPKJKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-3-10-28(11-4-2)23-25-29-21(31)19(16-24-22(29)32-23)20(30)27-14-12-26(13-15-27)17-18-8-6-5-7-9-18/h5-9,16H,3-4,10-15,17H2,1-2H3.
What are the key properties of 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 454.60 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazine-1-carbonyl)-2-(dipropylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20942916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).