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

C21H32N6O2S — CID 20892975

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCCN(C)C4CCCCC4)CC3)sc2n1
InChIInChI=1S/C21H32N6O2S/c1-15-14-18(28)27-20(23-15)30-21(24-27)26-11-8-16(9-12-26)19(29)22-10-13-25(2)17-6-4-3-5-7-17/h14,16-17H,3-13H2,1-2H3,(H,22,29)
InChIKeyFGPGGWDIOUVZFF-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.06
Rot. Bonds6

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

N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20892975) has the molecular formula C21H32N6O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20892975
Molecular FormulaC21H32N6O2S
Molecular Weight432.59 g/mol
Exact Mass432.23
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NCCN(C)C4CCCCC4)CC3)sc2n1
InChIInChI=1S/C21H32N6O2S/c1-15-14-18(28)27-20(23-15)30-21(24-27)26-11-8-16(9-12-26)19(29)22-10-13-25(2)17-6-4-3-5-7-17/h14,16-17H,3-13H2,1-2H3,(H,22,29)
InChIKeyFGPGGWDIOUVZFF-UHFFFAOYSA-N
XLogP2.06
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20892975) is N-[2-[cyclohexyl(methyl)amino]ethyl]-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-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)NCCN(C)C4CCCCC4)CC3)sc2n1.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is FGPGGWDIOUVZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2S/c1-15-14-18(28)27-20(23-15)30-21(24-27)26-11-8-16(9-12-26)19(29)22-10-13-25(2)17-6-4-3-5-7-17/h14,16-17H,3-13H2,1-2H3,(H,22,29).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclohexyl(methyl)amino]ethyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20892975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).