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

C20H30N6O2S — CID 20893050

IUPACN-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)sc2n1
InChIInChI=1S/C20H30N6O2S/c1-15-13-17(27)26-19(22-15)29-20(23-26)25-11-6-7-16(14-25)18(28)21-8-12-24-9-4-2-3-5-10-24/h13,16H,2-12,14H2,1H3,(H,21,28)
InChIKeyVOGBCOZHVLCTLO-UHFFFAOYSA-N
MW418.57 g/mol
LogP1.67
Rot. Bonds5

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

N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893050) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893050
Molecular FormulaC20H30N6O2S
Molecular Weight418.57 g/mol
Exact Mass418.22
IUPAC NameN-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)sc2n1
InChIInChI=1S/C20H30N6O2S/c1-15-13-17(27)26-19(22-15)29-20(23-26)25-11-6-7-16(14-25)18(28)21-8-12-24-9-4-2-3-5-10-24/h13,16H,2-12,14H2,1H3,(H,21,28)
InChIKeyVOGBCOZHVLCTLO-UHFFFAOYSA-N
XLogP1.67
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893050) is N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(=O)n2nc(N3CCCC(C(=O)NCCN4CCCCCC4)C3)sc2n1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is VOGBCOZHVLCTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-15-13-17(27)26-19(22-15)29-20(23-26)25-11-6-7-16(14-25)18(28)21-8-12-24-9-4-2-3-5-10-24/h13,16H,2-12,14H2,1H3,(H,21,28).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).