(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H25N3O5S2 — CID 2118434

IUPAC(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C23H25N3O5S2/c1-4-33(28,29)26-13-17-8-6-5-7-15(17)11-19(26)22(27)25-23-24-18(14-32-23)16-9-10-20(30-2)21(12-16)31-3/h5-10,12,14,19H,4,11,13H2,1-3H3,(H,24,25,27)/t19-/m1/s1
InChIKeyWUBCMBMFTVWOHE-LJQANCHMSA-N
MW487.60 g/mol
LogP3.54
Rot. Bonds7

About (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2118434) has the molecular formula C23H25N3O5S2 and a molecular weight of 487.60 g/mol. Its IUPAC name is (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2118434
Molecular FormulaC23H25N3O5S2
Molecular Weight487.60 g/mol
Exact Mass487.12
IUPAC Name(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1
InChIInChI=1S/C23H25N3O5S2/c1-4-33(28,29)26-13-17-8-6-5-7-15(17)11-19(26)22(27)25-23-24-18(14-32-23)16-9-10-20(30-2)21(12-16)31-3/h5-10,12,14,19H,4,11,13H2,1-3H3,(H,24,25,27)/t19-/m1/s1
InChIKeyWUBCMBMFTVWOHE-LJQANCHMSA-N
XLogP3.54
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17396494
(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41078318
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230019
(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40956655
2-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-methoxyphenyl)acetamide
CID 42994615
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 43405521
[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 23733738
(2R,4R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 125134682

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2118434) is (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1.
What is the InChIKey of (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WUBCMBMFTVWOHE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N3O5S2/c1-4-33(28,29)26-13-17-8-6-5-7-15(17)11-19(26)22(27)25-23-24-18(14-32-23)16-9-10-20(30-2)21(12-16)31-3/h5-10,12,14,19H,4,11,13H2,1-3H3,(H,24,25,27)/t19-/m1/s1.
What are the key properties of (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2118434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).