1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone

C17H16N4O3S — CID 100614247

IUPAC1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
SMILESCOc1cncc(O[C@H]2CCN(C(=O)c3nc4ccccc4s3)C2)n1
InChIInChI=1S/C17H16N4O3S/c1-23-14-8-18-9-15(20-14)24-11-6-7-21(10-11)17(22)16-19-12-4-2-3-5-13(12)25-16/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyDBSIJICKCNNMBK-NSHDSACASA-N
MW356.41 g/mol
LogP2.39
Rot. Bonds4

About 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone

1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 100614247) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
PubChem CID100614247
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
SMILESCOc1cncc(O[C@H]2CCN(C(=O)c3nc4ccccc4s3)C2)n1
InChIInChI=1S/C17H16N4O3S/c1-23-14-8-18-9-15(20-14)24-11-6-7-21(10-11)17(22)16-19-12-4-2-3-5-13(12)25-16/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyDBSIJICKCNNMBK-NSHDSACASA-N
XLogP2.39
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone (CID 100614247) is 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone is COc1cncc(O[C@H]2CCN(C(=O)c3nc4ccccc4s3)C2)n1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is DBSIJICKCNNMBK-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-14-8-18-9-15(20-14)24-11-6-7-21(10-11)17(22)16-19-12-4-2-3-5-13(12)25-16/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1.
What are the key properties of 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone?
1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 356.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[(3S)-3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100614247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).