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

C21H33N7O2S — CID 20892974

IUPACN-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
InChIInChI=1S/C21H33N7O2S/c1-3-25-11-13-26(14-12-25)8-4-7-22-19(30)17-5-9-27(10-6-17)21-24-28-18(29)15-16(2)23-20(28)31-21/h15,17H,3-14H2,1-2H3,(H,22,30)
InChIKeyBFPYUYHYQUNZQW-UHFFFAOYSA-N
MW447.61 g/mol
LogP0.82
Rot. Bonds7

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

N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20892974) has the molecular formula C21H33N7O2S and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20892974
Molecular FormulaC21H33N7O2S
Molecular Weight447.61 g/mol
Exact Mass447.24
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1
InChIInChI=1S/C21H33N7O2S/c1-3-25-11-13-26(14-12-25)8-4-7-22-19(30)17-5-9-27(10-6-17)21-24-28-18(29)15-16(2)23-20(28)31-21/h15,17H,3-14H2,1-2H3,(H,22,30)
InChIKeyBFPYUYHYQUNZQW-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20892974) is N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCN1CCN(CCCNC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is BFPYUYHYQUNZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2S/c1-3-25-11-13-26(14-12-25)8-4-7-22-19(30)17-5-9-27(10-6-17)21-24-28-18(29)15-16(2)23-20(28)31-21/h15,17H,3-14H2,1-2H3,(H,22,30).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 0.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20892974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).