methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

C15H17N3O2S — CID 120901350

IUPACmethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCN1Cc1cnc(N)s1
InChIInChI=1S/C15H17N3O2S/c1-20-14(19)13-12-5-3-2-4-10(12)6-7-18(13)9-11-8-17-15(16)21-11/h2-5,8,13H,6-7,9H2,1H3,(H2,16,17)
InChIKeyKSIHLZLEEPNSSE-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.00
Rot. Bonds3

About methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate

methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (PubChem CID 120901350) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
PubChem CID120901350
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CCN1Cc1cnc(N)s1
InChIInChI=1S/C15H17N3O2S/c1-20-14(19)13-12-5-3-2-4-10(12)6-7-18(13)9-11-8-17-15(16)21-11/h2-5,8,13H,6-7,9H2,1H3,(H2,16,17)
InChIKeyKSIHLZLEEPNSSE-UHFFFAOYSA-N
XLogP2.00
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-(acetamidomethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166719002
methyl 1-[(2-amino-1,3-thiazol-5-yl)methyl]-2-methylpyrrolidine-3-carboxylate;hydrochloride
CID 120905407
methyl 2-[(3-cyclobutyl-1H-pyrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 166298155
methyl (2S,5S)-1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-phenylpyrrolidine-2-carboxylate;hydrochloride
CID 120904905
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
methyl 2-diethylphosphoryl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 67806132
methyl (1S)-2-[2-(3-nitrophenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 97219426
ethyl 2-(2,2-difluoroethyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134337092
2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173135351
N-methyl-2-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 134337246
cyclopropanecarbonyl chloride;methyl 2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 134330958
2-[(5-ethylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65067182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The IUPAC name of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate (CID 120901350) is methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The canonical SMILES for methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is COC(=O)C1c2ccccc2CCN1Cc1cnc(N)s1.
What is the InChIKey of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
The InChIKey is KSIHLZLEEPNSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-20-14(19)13-12-5-3-2-4-10(12)6-7-18(13)9-11-8-17-15(16)21-11/h2-5,8,13H,6-7,9H2,1H3,(H2,16,17).
What are the key properties of methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate?
methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylate is sourced from PubChem (CID 120901350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).