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

C17H25N5OS — CID 133279249

IUPAC2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC1CCN(CC2CCCN(c3nn4c(=O)ccnc4s3)C2)CC1
InChIInChI=1S/C17H25N5OS/c1-13-5-9-20(10-6-13)11-14-3-2-8-21(12-14)17-19-22-15(23)4-7-18-16(22)24-17/h4,7,13-14H,2-3,5-6,8-12H2,1H3
InChIKeyWZVAQUKCKIFSAB-UHFFFAOYSA-N
MW347.49 g/mol
LogP2.10
Rot. Bonds3

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

2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133279249) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133279249
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCC1CCN(CC2CCCN(c3nn4c(=O)ccnc4s3)C2)CC1
InChIInChI=1S/C17H25N5OS/c1-13-5-9-20(10-6-13)11-14-3-2-8-21(12-14)17-19-22-15(23)4-7-18-16(22)24-17/h4,7,13-14H,2-3,5-6,8-12H2,1H3
InChIKeyWZVAQUKCKIFSAB-UHFFFAOYSA-N
XLogP2.10
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.10
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]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133279249) is 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[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]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CC1CCN(CC2CCCN(c3nn4c(=O)ccnc4s3)C2)CC1.
What is the InChIKey of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is WZVAQUKCKIFSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-13-5-9-20(10-6-13)11-14-3-2-8-21(12-14)17-19-22-15(23)4-7-18-16(22)24-17/h4,7,13-14H,2-3,5-6,8-12H2,1H3.
What are the key properties of 2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 347.49 g/mol, XLogP of 2.10, 3 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]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133279249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).