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

C19H18N2O2S — CID 100752083

IUPACN-[[(3S)-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-/m0/s1
InChIKeyADLOMVZHOAEXIX-HNNXBMFYSA-N
MW338.43 g/mol
LogP3.51
Rot. Bonds3

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

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide (PubChem CID 100752083) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
PubChem CID100752083
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC NameN-[[(3S)-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-/m0/s1
InChIKeyADLOMVZHOAEXIX-HNNXBMFYSA-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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Related Compounds

2-[1,3-benzothiazole-2-carbonyl(methyl)amino]acetic acid
CID 110488490
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 90635835
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
CID 100752197
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide
CID 90635765
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
CID 90635907
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 90635579
3-cyclohexyl-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635862
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide
CID 166365166
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-3-(trifluoromethoxy)benzamide
CID 90635820
benzyl N-[2-[3,4-dihydro-1H-isochromen-3-ylmethyl(methyl)amino]-2-oxoethyl]carbamate
CID 90635787

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide (CID 100752083) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[[(3S)-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-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
The InChIKey is ADLOMVZHOAEXIX-HNNXBMFYSA-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-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide?
N-[[(3S)-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-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 100752083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).