4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C18H20N4O2S — CID 123224586

IUPAC4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESNc1ccc(-c2nc3ccccc3s2)c(NC2CC(O)C(CO)C2)n1
InChIInChI=1S/C18H20N4O2S/c19-16-6-5-12(18-21-13-3-1-2-4-15(13)25-18)17(22-16)20-11-7-10(9-23)14(24)8-11/h1-6,10-11,14,23-24H,7-9H2,(H3,19,20,22)
InChIKeyXYWALCHVRXIGNZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.48
Rot. Bonds4

About 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 123224586) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
PubChem CID123224586
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
SMILESNc1ccc(-c2nc3ccccc3s2)c(NC2CC(O)C(CO)C2)n1
InChIInChI=1S/C18H20N4O2S/c19-16-6-5-12(18-21-13-3-1-2-4-15(13)25-18)17(22-16)20-11-7-10(9-23)14(24)8-11/h1-6,10-11,14,23-24H,7-9H2,(H3,19,20,22)
InChIKeyXYWALCHVRXIGNZ-UHFFFAOYSA-N
XLogP2.48
TPSA104.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol with MolForge

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Related Compounds

(1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid
CID 161183350
4-[[5-(1,3-benzothiazol-2-yl)-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123249155
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(thiophen-2-ylmethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70919439
4-[[2-amino-5-(1-benzothiophen-2-yl)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 123992106
(1S,2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
CID 70643666
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118729801
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
[(1R,3S)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]cyclopentyl]methanol
CID 89101069
[(1S,2S,4S)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2,3-dihydrothiophen-4-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2-methylcyclopentyl]methanol
CID 70919514
3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-methylcyclopentane-1,2-diol
CID 123777854
[3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 142616504
[4-[[5-(1,3-benzothiazol-2-yl)-2,6-dimethylpyrimidin-4-yl]amino]cyclohexyl]methanol
CID 143946649

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The IUPAC name of 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 123224586) is 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.
What is the SMILES notation for 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The canonical SMILES for 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is Nc1ccc(-c2nc3ccccc3s2)c(NC2CC(O)C(CO)C2)n1.
What is the InChIKey of 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
The InChIKey is XYWALCHVRXIGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c19-16-6-5-12(18-21-13-3-1-2-4-15(13)25-18)17(22-16)20-11-7-10(9-23)14(24)8-11/h1-6,10-11,14,23-24H,7-9H2,(H3,19,20,22).
What are the key properties of 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?
4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 356.45 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 123224586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).