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

C22H23N3O4S2 — CID 41078318

IUPAC(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C22H23N3O4S2/c1-3-31(27,28)25-13-17-7-5-4-6-16(17)12-20(25)21(26)24-22-23-19(14-30-22)15-8-10-18(29-2)11-9-15/h4-11,14,20H,3,12-13H2,1-2H3,(H,23,24,26)/t20-/m0/s1
InChIKeyWREWHLDCJZYPGL-FQEVSTJZSA-N
MW457.58 g/mol
LogP3.53
Rot. Bonds6

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

(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41078318) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41078318
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
InChIInChI=1S/C22H23N3O4S2/c1-3-31(27,28)25-13-17-7-5-4-6-16(17)12-20(25)21(26)24-22-23-19(14-30-22)15-8-10-18(29-2)11-9-15/h4-11,14,20H,3,12-13H2,1-2H3,(H,23,24,26)/t20-/m0/s1
InChIKeyWREWHLDCJZYPGL-FQEVSTJZSA-N
XLogP3.53
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2118434
2-ethylsulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3948495
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17435413
(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40956655
2-(4-methoxyphenyl)sulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3149456
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3927258
(3S)-N-(4-methoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1186289
(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195
(2R)-1-isoquinolin-1-ylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53347898
(3S)-2-ethylsulfonyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 31700968

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41078318) is (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1nc(-c2ccc(OC)cc2)cs1.
What is the InChIKey of (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WREWHLDCJZYPGL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-3-31(27,28)25-13-17-7-5-4-6-16(17)12-20(25)21(26)24-22-23-19(14-30-22)15-8-10-18(29-2)11-9-15/h4-11,14,20H,3,12-13H2,1-2H3,(H,23,24,26)/t20-/m0/s1.
What are the key properties of (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethylsulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41078318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).