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

C21H33N7O2S — CID 20893392

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCN4CCN(C)CC4)CC3)sc2n1
InChIInChI=1S/C21H33N7O2S/c1-3-4-17-15-18(29)28-20(23-17)31-21(24-28)27-8-5-16(6-9-27)19(30)22-7-10-26-13-11-25(2)12-14-26/h15-16H,3-14H2,1-2H3,(H,22,30)
InChIKeyFEHOMBOKXYNDMF-UHFFFAOYSA-N
MW447.61 g/mol
LogP0.68
Rot. Bonds7

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

N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20893392) has the molecular formula C21H33N7O2S and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20893392
Molecular FormulaC21H33N7O2S
Molecular Weight447.61 g/mol
Exact Mass447.24
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCCc1cc(=O)n2nc(N3CCC(C(=O)NCCN4CCN(C)CC4)CC3)sc2n1
InChIInChI=1S/C21H33N7O2S/c1-3-4-17-15-18(29)28-20(23-17)31-21(24-28)27-8-5-16(6-9-27)19(30)22-7-10-26-13-11-25(2)12-14-26/h15-16H,3-14H2,1-2H3,(H,22,30)
InChIKeyFEHOMBOKXYNDMF-UHFFFAOYSA-N
XLogP0.68
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20893392) is N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCN4CCN(C)CC4)CC3)sc2n1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is FEHOMBOKXYNDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2S/c1-3-4-17-15-18(29)28-20(23-17)31-21(24-28)27-8-5-16(6-9-27)19(30)22-7-10-26-13-11-25(2)12-14-26/h15-16H,3-14H2,1-2H3,(H,22,30).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20893392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).