4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid

C17H18N2O2S — CID 94970953

IUPAC4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CN2CCc3ccccc3C2)nc1C1CC1
InChIInChI=1S/C17H18N2O2S/c20-17(21)16-15(12-5-6-12)18-14(22-16)10-19-8-7-11-3-1-2-4-13(11)9-19/h1-4,12H,5-10H2,(H,20,21)
InChIKeyZCKSCLBJRCSJIM-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.28
Rot. Bonds4

About 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid

4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 94970953) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID94970953
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CN2CCc3ccccc3C2)nc1C1CC1
InChIInChI=1S/C17H18N2O2S/c20-17(21)16-15(12-5-6-12)18-14(22-16)10-19-8-7-11-3-1-2-4-13(11)9-19/h1-4,12H,5-10H2,(H,20,21)
InChIKeyZCKSCLBJRCSJIM-UHFFFAOYSA-N
XLogP3.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
4-cyclopropyl-2-(2,3-dihydro-1H-inden-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360173
4-cyclopropyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82227605
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methyl-1,3-thiazole-4-carboxylic acid
CID 82069059
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
2-[(4-chlorophenyl)sulfanylmethyl]-4-cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 114360231
2-(2,3-dihydroindol-1-ylmethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82124117
2-[4-cyclopropyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82437711
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068988
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propan-1-one
CID 25298539
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 51080161

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid (CID 94970953) is 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CN2CCc3ccccc3C2)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZCKSCLBJRCSJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-17(21)16-15(12-5-6-12)18-14(22-16)10-19-8-7-11-3-1-2-4-13(11)9-19/h1-4,12H,5-10H2,(H,20,21).
What are the key properties of 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid?
4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94970953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).