2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C19H28N6O2S — CID 20893410

IUPAC2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1
InChIInChI=1S/C19H28N6O2S/c1-3-4-15-13-16(26)25-18(20-15)28-19(21-25)24-7-5-14(6-8-24)17(27)23-11-9-22(2)10-12-23/h13-14H,3-12H2,1-2H3
InChIKeyNJDUPXVDVYSJKB-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.09
Rot. Bonds4

About 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 20893410) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID20893410
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Name2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1
InChIInChI=1S/C19H28N6O2S/c1-3-4-15-13-16(26)25-18(20-15)28-19(21-25)24-7-5-14(6-8-24)17(27)23-11-9-22(2)10-12-23/h13-14H,3-12H2,1-2H3
InChIKeyNJDUPXVDVYSJKB-UHFFFAOYSA-N
XLogP1.09
TPSA74.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 20893410) is 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCC(C(=O)N4CCN(C)CC4)CC3)sc2n1.
What is the InChIKey of 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is NJDUPXVDVYSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-3-4-15-13-16(26)25-18(20-15)28-19(21-25)24-7-5-14(6-8-24)17(27)23-11-9-22(2)10-12-23/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 404.54 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 20893410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).