1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone

C21H26N6OS — CID 97360958

IUPAC1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
SMILESCC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccs1)CC2
InChIInChI=1S/C21H26N6OS/c1-16(28)27-10-9-26-19(17-12-23-24(2)14-17)13-22-20(26)21(27)5-7-25(8-6-21)15-18-4-3-11-29-18/h3-4,11-14H,5-10,15H2,1-2H3
InChIKeyMMEVRDBLHMUYHH-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.70
Rot. Bonds3

About 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone

1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone (PubChem CID 97360958) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
PubChem CID97360958
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
SMILESCC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccs1)CC2
InChIInChI=1S/C21H26N6OS/c1-16(28)27-10-9-26-19(17-12-23-24(2)14-17)13-22-20(26)21(27)5-7-25(8-6-21)15-18-4-3-11-29-18/h3-4,11-14H,5-10,15H2,1-2H3
InChIKeyMMEVRDBLHMUYHH-UHFFFAOYSA-N
XLogP2.70
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
CID 97360967
1-[7-acetyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 97440461
1-[1'-(cyclopropylmethyl)-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155858153
7-methylsulfonyl-3-phenyl-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155837981
7-ethyl-3-(1-methylpyrazol-4-yl)-1'-(pyridin-4-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97361049
1'-(furan-3-ylmethyl)-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155824726
1'-[(4-methoxyphenyl)methyl]-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825571
6-acetyl-9-(1-methylpyrazol-4-yl)-2-(thiophen-2-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118743303
7-ethyl-1'-[(1-methylpyrazol-4-yl)methyl]-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155845885
4-(1-methylpyrazol-4-yl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155855248
[7-ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97440507
7-ethyl-1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155869592

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone (CID 97360958) is 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone is CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CCN(Cc1cccs1)CC2.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone?
The InChIKey is MMEVRDBLHMUYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-16(28)27-10-9-26-19(17-12-23-24(2)14-17)13-22-20(26)21(27)5-7-25(8-6-21)15-18-4-3-11-29-18/h3-4,11-14H,5-10,15H2,1-2H3.
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone?
1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone has a molecular weight of 410.55 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone is sourced from PubChem (CID 97360958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).