[(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol

C14H19N3OS — CID 157330914

IUPAC[(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol
SMILESCc1nc2c(N3C[C@H](C)C[C@H]3CO)c(N)ccc2s1
InChIInChI=1S/C14H19N3OS/c1-8-5-10(7-18)17(6-8)14-11(15)3-4-12-13(14)16-9(2)19-12/h3-4,8,10,18H,5-7,15H2,1-2H3/t8-,10+/m1/s1
InChIKeyBFGWLHSAHOQXJZ-SCZZXKLOSA-N
MW277.39 g/mol
LogP2.39
Rot. Bonds2

About [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol

[(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol (PubChem CID 157330914) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol
PubChem CID157330914
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name[(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol
SMILESCc1nc2c(N3C[C@H](C)C[C@H]3CO)c(N)ccc2s1
InChIInChI=1S/C14H19N3OS/c1-8-5-10(7-18)17(6-8)14-11(15)3-4-12-13(14)16-9(2)19-12/h3-4,8,10,18H,5-7,15H2,1-2H3/t8-,10+/m1/s1
InChIKeyBFGWLHSAHOQXJZ-SCZZXKLOSA-N
XLogP2.39
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol (CID 157330914) is [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol is Cc1nc2c(N3C[C@H](C)C[C@H]3CO)c(N)ccc2s1.
What is the InChIKey of [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
The InChIKey is BFGWLHSAHOQXJZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-8-5-10(7-18)17(6-8)14-11(15)3-4-12-13(14)16-9(2)19-12/h3-4,8,10,18H,5-7,15H2,1-2H3/t8-,10+/m1/s1.
What are the key properties of [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
[(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol has a molecular weight of 277.39 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(5-amino-2-methyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 157330914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).