[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C20H20N4O3S — CID 9199772

IUPAC[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C20H20N4O3S/c1-13-9-22-16(10-21-13)20(26)27-12-18(25)24-8-4-5-14(11-24)19-23-15-6-2-3-7-17(15)28-19/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3/t14-/m1/s1
InChIKeyNPVDKEOZXOHCBC-CQSZACIVSA-N
MW396.47 g/mol
LogP2.96
Rot. Bonds4

About [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 9199772) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID9199772
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cn1
InChIInChI=1S/C20H20N4O3S/c1-13-9-22-16(10-21-13)20(26)27-12-18(25)24-8-4-5-14(11-24)19-23-15-6-2-3-7-17(15)28-19/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3/t14-/m1/s1
InChIKeyNPVDKEOZXOHCBC-CQSZACIVSA-N
XLogP2.96
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646218
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 8587379
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228925
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230777
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490776
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 8544872
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 41013766
1-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 42907224
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8641353

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 9199772) is [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cn1.
What is the InChIKey of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is NPVDKEOZXOHCBC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-9-22-16(10-21-13)20(26)27-12-18(25)24-8-4-5-14(11-24)19-23-15-6-2-3-7-17(15)28-19/h2-3,6-7,9-10,14H,4-5,8,11-12H2,1H3/t14-/m1/s1.
What are the key properties of [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 9199772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).