(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C20H23N5OS — CID 133118551

IUPAC(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nc3ccccc3s2)C[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H23N5OS/c26-17-14-25(20-22-15-5-1-2-6-18(15)27-20)13-16(17)23-9-11-24(12-10-23)19-7-3-4-8-21-19/h1-8,16-17,26H,9-14H2/t16-,17-/m1/s1
InChIKeyURHACAHOCQXMDO-IAGOWNOFSA-N
MW381.51 g/mol
LogP2.06
Rot. Bonds3

About (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 133118551) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID133118551
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2nc3ccccc3s2)C[C@H]1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H23N5OS/c26-17-14-25(20-22-15-5-1-2-6-18(15)27-20)13-16(17)23-9-11-24(12-10-23)19-7-3-4-8-21-19/h1-8,16-17,26H,9-14H2/t16-,17-/m1/s1
InChIKeyURHACAHOCQXMDO-IAGOWNOFSA-N
XLogP2.06
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-1,3-benzothiazole
CID 154581266
(3R,4R)-1-(1,4-dithiepan-6-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)piperidin-3-ol
CID 28737046
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 155976467
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
4-fluoro-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole
CID 121083550
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
2-[3-(4-pyridin-2-ylpiperazin-1-yl)azetidin-1-yl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 126893609
(3S,4S)-1,1-dioxo-4-(4-pyridin-2-ylpiperazin-1-yl)thiolan-3-ol
CID 51889324
(2R)-4-(1,3-benzothiazol-2-yl)-1-(pyridin-2-ylmethyl)piperazine-2-carboxylic acid
CID 98771759
(3S,4S)-1-[(E)-3-phenylprop-2-enyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45246395
(3S,4S)-1-(pyridin-3-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 45251467
(3aS,6aR)-5-(1,3-benzothiazol-2-yl)-3-(pyridin-2-ylmethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 25276653

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 133118551) is (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is O[C@@H]1CN(c2nc3ccccc3s2)C[C@H]1N1CCN(c2ccccn2)CC1.
What is the InChIKey of (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is URHACAHOCQXMDO-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H23N5OS/c26-17-14-25(20-22-15-5-1-2-6-18(15)27-20)13-16(17)23-9-11-24(12-10-23)19-7-3-4-8-21-19/h1-8,16-17,26H,9-14H2/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 381.51 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(1,3-benzothiazol-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 133118551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).