2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C21H27N5OS — CID 52909004

IUPAC2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCN1CCCC[C@@H]1CNc1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C21H27N5OS/c1-2-3-12-25-13-8-7-11-17(25)15-22-20-24-26-19(27)14-18(23-21(26)28-20)16-9-5-4-6-10-16/h4-6,9-10,14,17H,2-3,7-8,11-13,15H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyHMXYVTRNINUAMT-QGZVFWFLSA-N
MW397.55 g/mol
LogP3.88
Rot. Bonds7

About 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 52909004) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID52909004
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCCCN1CCCC[C@@H]1CNc1nn2c(=O)cc(-c3ccccc3)nc2s1
InChIInChI=1S/C21H27N5OS/c1-2-3-12-25-13-8-7-11-17(25)15-22-20-24-26-19(27)14-18(23-21(26)28-20)16-9-5-4-6-10-16/h4-6,9-10,14,17H,2-3,7-8,11-13,15H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyHMXYVTRNINUAMT-QGZVFWFLSA-N
XLogP3.88
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 52909004) is 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCCCN1CCCC[C@@H]1CNc1nn2c(=O)cc(-c3ccccc3)nc2s1.
What is the InChIKey of 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HMXYVTRNINUAMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-2-3-12-25-13-8-7-11-17(25)15-22-20-24-26-19(27)14-18(23-21(26)28-20)16-9-5-4-6-10-16/h4-6,9-10,14,17H,2-3,7-8,11-13,15H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 397.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-butylpiperidin-2-yl]methylamino]-7-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 52909004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).