N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide

C19H18N2O2S — CID 100752075

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
SMILESCN(C[C@H]1Cc2ccccc2CO1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H18N2O2S/c1-21(11-15-10-13-6-2-3-7-14(13)12-23-15)19(22)18-20-16-8-4-5-9-17(16)24-18/h2-9,15H,10-12H2,1H3/t15-/m1/s1
InChIKeyADLOMVZHOAEXIX-OAHLLOKOSA-N
MW338.43 g/mol
LogP3.51
Rot. Bonds3

About N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide (PubChem CID 100752075) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
PubChem CID100752075
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
SMILESCN(C[C@H]1Cc2ccccc2CO1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H18N2O2S/c1-21(11-15-10-13-6-2-3-7-14(13)12-23-15)19(22)18-20-16-8-4-5-9-17(16)24-18/h2-9,15H,10-12H2,1H3/t15-/m1/s1
InChIKeyADLOMVZHOAEXIX-OAHLLOKOSA-N
XLogP3.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide (CID 100752075) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide is CN(C[C@H]1Cc2ccccc2CO1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
The InChIKey is ADLOMVZHOAEXIX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-21(11-15-10-13-6-2-3-7-14(13)12-23-15)19(22)18-20-16-8-4-5-9-17(16)24-18/h2-9,15H,10-12H2,1H3/t15-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 100752075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).