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

C20H31N5OS — CID 133447363

IUPAC2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCCC(CN4CCC(C)CC4)C3)sc2n1
InChIInChI=1S/C20H31N5OS/c1-3-5-17-12-18(26)25-19(21-17)27-20(22-25)24-9-4-6-16(14-24)13-23-10-7-15(2)8-11-23/h12,15-16H,3-11,13-14H2,1-2H3
InChIKeyQVCIJNLJQFEMKU-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.05
Rot. Bonds5

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

2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133447363) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133447363
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCc1cc(=O)n2nc(N3CCCC(CN4CCC(C)CC4)C3)sc2n1
InChIInChI=1S/C20H31N5OS/c1-3-5-17-12-18(26)25-19(21-17)27-20(22-25)24-9-4-6-16(14-24)13-23-10-7-15(2)8-11-23/h12,15-16H,3-11,13-14H2,1-2H3
InChIKeyQVCIJNLJQFEMKU-UHFFFAOYSA-N
XLogP3.05
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133447363) is 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCc1cc(=O)n2nc(N3CCCC(CN4CCC(C)CC4)C3)sc2n1.
What is the InChIKey of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is QVCIJNLJQFEMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-3-5-17-12-18(26)25-19(21-17)27-20(22-25)24-9-4-6-16(14-24)13-23-10-7-15(2)8-11-23/h12,15-16H,3-11,13-14H2,1-2H3.
What are the key properties of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 389.57 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133447363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).