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

C15H21N3OS — CID 149036304

IUPAC[(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol
SMILESCCc1nc2c(N3C[C@@H](C)C[C@H]3CO)c(N)ccc2s1
InChIInChI=1S/C15H21N3OS/c1-3-13-17-14-12(20-13)5-4-11(16)15(14)18-7-9(2)6-10(18)8-19/h4-5,9-10,19H,3,6-8,16H2,1-2H3/t9-,10-/m0/s1
InChIKeyQGRRPFZNPMQGIX-UWVGGRQHSA-N
MW291.42 g/mol
LogP2.65
Rot. Bonds3

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

[(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol (PubChem CID 149036304) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol
PubChem CID149036304
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol
SMILESCCc1nc2c(N3C[C@@H](C)C[C@H]3CO)c(N)ccc2s1
InChIInChI=1S/C15H21N3OS/c1-3-13-17-14-12(20-13)5-4-11(16)15(14)18-7-9(2)6-10(18)8-19/h4-5,9-10,19H,3,6-8,16H2,1-2H3/t9-,10-/m0/s1
InChIKeyQGRRPFZNPMQGIX-UWVGGRQHSA-N
XLogP2.65
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.65
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,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol (CID 149036304) is [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol is CCc1nc2c(N3C[C@@H](C)C[C@H]3CO)c(N)ccc2s1.
What is the InChIKey of [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
The InChIKey is QGRRPFZNPMQGIX-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-13-17-14-12(20-13)5-4-11(16)15(14)18-7-9(2)6-10(18)8-19/h4-5,9-10,19H,3,6-8,16H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol?
[(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol has a molecular weight of 291.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(5-amino-2-ethyl-1,3-benzothiazol-4-yl)-4-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 149036304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).