(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C19H21N3OS — CID 94102557

IUPAC(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESO[C@H](CNc1nc2ccccc2s1)CN1CCc2ccccc2C1
InChIInChI=1S/C19H21N3OS/c23-16(11-20-19-21-17-7-3-4-8-18(17)24-19)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8,16,23H,9-13H2,(H,20,21)/t16-/m1/s1
InChIKeyOANALHLMQZYHST-MRXNPFEDSA-N
MW339.46 g/mol
LogP3.13
Rot. Bonds5

About (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 94102557) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID94102557
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESO[C@H](CNc1nc2ccccc2s1)CN1CCc2ccccc2C1
InChIInChI=1S/C19H21N3OS/c23-16(11-20-19-21-17-7-3-4-8-18(17)24-19)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8,16,23H,9-13H2,(H,20,21)/t16-/m1/s1
InChIKeyOANALHLMQZYHST-MRXNPFEDSA-N
XLogP3.13
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 94102557) is (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is O[C@H](CNc1nc2ccccc2s1)CN1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is OANALHLMQZYHST-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-16(11-20-19-21-17-7-3-4-8-18(17)24-19)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8,16,23H,9-13H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
(2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 339.46 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzothiazol-2-ylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 94102557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).