2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

C25H30N6O2S — CID 25400964

IUPAC2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C25H30N6O2S/c1-17-13-18(2)15-31(14-17)21(32)16-29-9-11-30(12-10-29)25(33)23-22(26-7-8-27-23)24-28-19-5-3-4-6-20(19)34-24/h3-8,17-18H,9-16H2,1-2H3/t17-,18+
InChIKeySMNXTOCUGCYVLO-HDICACEKSA-N
MW478.62 g/mol
LogP3.02
Rot. Bonds4

About 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone

2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 25400964) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID25400964
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)C1
InChIInChI=1S/C25H30N6O2S/c1-17-13-18(2)15-31(14-17)21(32)16-29-9-11-30(12-10-29)25(33)23-22(26-7-8-27-23)24-28-19-5-3-4-6-20(19)34-24/h3-8,17-18H,9-16H2,1-2H3/t17-,18+
InChIKeySMNXTOCUGCYVLO-HDICACEKSA-N
XLogP3.02
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone (CID 25400964) is 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)C1.
What is the InChIKey of 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is SMNXTOCUGCYVLO-HDICACEKSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-17-13-18(2)15-31(14-17)21(32)16-29-9-11-30(12-10-29)25(33)23-22(26-7-8-27-23)24-28-19-5-3-4-6-20(19)34-24/h3-8,17-18H,9-16H2,1-2H3/t17-,18+.
What are the key properties of 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 478.62 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-benzothiazol-2-yl)pyrazine-2-carbonyl]piperazin-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 25400964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).