1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide

C21H25N5O2S — CID 20892961

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)sc2n1
InChIInChI=1S/C21H25N5O2S/c1-14(16-6-4-3-5-7-16)13-22-19(28)17-8-10-25(11-9-17)21-24-26-18(27)12-15(2)23-20(26)29-21/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,22,28)
InChIKeyMLSVIXTZOXTGTN-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.60
Rot. Bonds5

About 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide (PubChem CID 20892961) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide
PubChem CID20892961
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)sc2n1
InChIInChI=1S/C21H25N5O2S/c1-14(16-6-4-3-5-7-16)13-22-19(28)17-8-10-25(11-9-17)21-24-26-18(27)12-15(2)23-20(26)29-21/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,22,28)
InChIKeyMLSVIXTZOXTGTN-UHFFFAOYSA-N
XLogP2.60
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 20892983
N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20892972
N-(3-ethoxypropyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20892966
N-(1-benzylpiperidin-4-yl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20892964
N-ethyl-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893044
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-propan-2-ylpiperidine-3-carboxamide
CID 20893020
2-(azepan-1-yl)-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147073
N-(3-methylbutyl)-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893339
N-butan-2-yl-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893297
N-[(4-chlorophenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
CID 20893003
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
CID 20893390

Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide (CID 20892961) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)NCC(C)c4ccccc4)CC3)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is MLSVIXTZOXTGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14(16-6-4-3-5-7-16)13-22-19(28)17-8-10-25(11-9-17)21-24-26-18(27)12-15(2)23-20(26)29-21/h3-7,12,14,17H,8-11,13H2,1-2H3,(H,22,28).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(2-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 20892961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).