[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone

C16H20N4O2S — CID 56906672

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H20N4O2S/c21-11-9-13(17-10-11)15(22)19-5-7-20(8-6-19)16-18-12-3-1-2-4-14(12)23-16/h1-4,11,13,17,21H,5-10H2/t11-,13+/m1/s1
InChIKeyIOZWXWQZIHAGPM-YPMHNXCESA-N
MW332.43 g/mol
LogP0.67
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 56906672) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID56906672
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H20N4O2S/c21-11-9-13(17-10-11)15(22)19-5-7-20(8-6-19)16-18-12-3-1-2-4-14(12)23-16/h1-4,11,13,17,21H,5-10H2/t11-,13+/m1/s1
InChIKeyIOZWXWQZIHAGPM-YPMHNXCESA-N
XLogP0.67
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 125118111
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119830406
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
CID 118777319
[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119886786
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 125118026
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90604095

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone (CID 56906672) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is IOZWXWQZIHAGPM-YPMHNXCESA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-11-9-13(17-10-11)15(22)19-5-7-20(8-6-19)16-18-12-3-1-2-4-14(12)23-16/h1-4,11,13,17,21H,5-10H2/t11-,13+/m1/s1.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 332.43 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 56906672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).