methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C23H23N3O4S — CID 87505807

IUPACmethyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2ccc(OCCc3cnc(NC(=O)c4ccccc4)s3)cc21
InChIInChI=1S/C23H23N3O4S/c1-29-22(28)20-19-13-17(8-7-15(19)9-11-24-20)30-12-10-18-14-25-23(31-18)26-21(27)16-5-3-2-4-6-16/h2-8,13-14,20,24H,9-12H2,1H3,(H,25,26,27)
InChIKeyWHGFHNMHYQITPE-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.38
Rot. Bonds7

About methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 87505807) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID87505807
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCOC(=O)C1NCCc2ccc(OCCc3cnc(NC(=O)c4ccccc4)s3)cc21
InChIInChI=1S/C23H23N3O4S/c1-29-22(28)20-19-13-17(8-7-15(19)9-11-24-20)30-12-10-18-14-25-23(31-18)26-21(27)16-5-3-2-4-6-16/h2-8,13-14,20,24H,9-12H2,1H3,(H,25,26,27)
InChIKeyWHGFHNMHYQITPE-UHFFFAOYSA-N
XLogP3.38
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate with MolForge

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Related Compounds

(3S)-7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-2-[(E)-hept-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10165520
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963
N-(5-benzyl-1,3-thiazol-2-yl)-3-methoxybenzamide
CID 37035111
N-(5-benzyl-1,3-thiazol-2-yl)-3,5-dimethoxybenzamide
CID 52896563
methyl (1S)-7-amino-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 139840356
2-[(1S)-5-[2-[5-methyl-2-[(4-phenylbenzoyl)amino]-1,3-thiazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 142856220
N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-4-phenoxybenzamide
CID 16651563
N-[5-(2-phenoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946201
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3410900
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-phenylmethoxybenzamide
CID 3974923
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-phenylethoxy)benzamide
CID 54787314
(4-methoxyphenyl) 1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 141338899

Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 87505807) is methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is COC(=O)C1NCCc2ccc(OCCc3cnc(NC(=O)c4ccccc4)s3)cc21.
What is the InChIKey of methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is WHGFHNMHYQITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-29-22(28)20-19-13-17(8-7-15(19)9-11-24-20)30-12-10-18-14-25-23(31-18)26-21(27)16-5-3-2-4-6-16/h2-8,13-14,20,24H,9-12H2,1H3,(H,25,26,27).
What are the key properties of methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(2-benzamido-1,3-thiazol-5-yl)ethoxy]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 87505807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).