(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H17N3O3S3 — CID 40956655

IUPAC(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C18H17N3O3S3/c1-27(23,24)21-10-13-6-3-2-5-12(13)9-15(21)17(22)20-18-19-14(11-26-18)16-7-4-8-25-16/h2-8,11,15H,9-10H2,1H3,(H,19,20,22)/t15-/m1/s1
InChIKeyUNNBEOQQTNDDQH-OAHLLOKOSA-N
MW419.55 g/mol
LogP3.20
Rot. Bonds4

About (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40956655) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID40956655
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC Name(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2cccs2)cs1
InChIInChI=1S/C18H17N3O3S3/c1-27(23,24)21-10-13-6-3-2-5-12(13)9-15(21)17(22)20-18-19-14(11-26-18)16-7-4-8-25-16/h2-8,11,15H,9-10H2,1H3,(H,19,20,22)/t15-/m1/s1
InChIKeyUNNBEOQQTNDDQH-OAHLLOKOSA-N
XLogP3.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 43040962
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-thiophen-2-yl-1,3-thiazol-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42896496
(3S)-2-(4-methylphenyl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2491195
(3R)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2118434
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418454
(3S)-N-(4-methyl-1,3-thiazol-2-yl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2418453
(3S)-N-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41308287
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 3336070
2,2,3,3-tetramethyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 23944638

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40956655) is (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2cccs2)cs1.
What is the InChIKey of (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is UNNBEOQQTNDDQH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17N3O3S3/c1-27(23,24)21-10-13-6-3-2-5-12(13)9-15(21)17(22)20-18-19-14(11-26-18)16-7-4-8-25-16/h2-8,11,15H,9-10H2,1H3,(H,19,20,22)/t15-/m1/s1.
What are the key properties of (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methylsulfonyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40956655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).