3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

C27H23N5OS3 — CID 1200489

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-n2c(SCc3nc(C(=O)N4CCc5ccccc5C4)cs3)nnc2-c2cccs2)c1
InChIInChI=1S/C27H23N5OS3/c1-18-6-4-9-21(14-18)32-25(23-10-5-13-34-23)29-30-27(32)36-17-24-28-22(16-35-24)26(33)31-12-11-19-7-2-3-8-20(19)15-31/h2-10,13-14,16H,11-12,15,17H2,1H3
InChIKeyYGWFOXBCWJTKAN-UHFFFAOYSA-N
MW529.72 g/mol
LogP6.25
Rot. Bonds6

About 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (PubChem CID 1200489) has the molecular formula C27H23N5OS3 and a molecular weight of 529.72 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
PubChem CID1200489
Molecular FormulaC27H23N5OS3
Molecular Weight529.72 g/mol
Exact Mass529.11
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
SMILESCc1cccc(-n2c(SCc3nc(C(=O)N4CCc5ccccc5C4)cs3)nnc2-c2cccs2)c1
InChIInChI=1S/C27H23N5OS3/c1-18-6-4-9-21(14-18)32-25(23-10-5-13-34-23)29-30-27(32)36-17-24-28-22(16-35-24)26(33)31-12-11-19-7-2-3-8-20(19)15-31/h2-10,13-14,16H,11-12,15,17H2,1H3
InChIKeyYGWFOXBCWJTKAN-UHFFFAOYSA-N
XLogP6.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4007994
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 5107578
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3981230
2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 4573167
[2-[[4,5-bis(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3428565
[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 42770158
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 41235982
(4-methylpiperidin-1-yl)-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4000624
[2-[[4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3957261
ethyl 4-[2-[[5-(2-chlorophenyl)-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 5139191
[4-(3-chlorophenyl)piperazin-1-yl]-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 5211640
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8878736

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone (CID 1200489) is 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is Cc1cccc(-n2c(SCc3nc(C(=O)N4CCc5ccccc5C4)cs3)nnc2-c2cccs2)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
The InChIKey is YGWFOXBCWJTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS3/c1-18-6-4-9-21(14-18)32-25(23-10-5-13-34-23)29-30-27(32)36-17-24-28-22(16-35-24)26(33)31-12-11-19-7-2-3-8-20(19)15-31/h2-10,13-14,16H,11-12,15,17H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone has a molecular weight of 529.72 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[2-[[4-(3-methylphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 1200489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).