ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate

C16H18N2O2S — CID 80569322

IUPACethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCCc3ccccc32)n1
InChIInChI=1S/C16H18N2O2S/c1-2-20-15(19)13-11-21-16(17-13)18-10-6-5-8-12-7-3-4-9-14(12)18/h3-4,7,9,11H,2,5-6,8,10H2,1H3
InChIKeyZFGYMTNBAHXJKC-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.79
Rot. Bonds3

About ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate (PubChem CID 80569322) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate
PubChem CID80569322
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2CCCCc3ccccc32)n1
InChIInChI=1S/C16H18N2O2S/c1-2-20-15(19)13-11-21-16(17-13)18-10-6-5-8-12-7-3-4-9-14(12)18/h3-4,7,9,11H,2,5-6,8,10H2,1H3
InChIKeyZFGYMTNBAHXJKC-UHFFFAOYSA-N
XLogP3.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 80568096
ethyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazole-4-carboxylate
CID 80569082
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ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
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ethyl 2-(3-methyl-4,5,6,7-tetrahydroindazol-2-yl)-1,3-thiazole-4-carboxylate
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ethyl 2-(4-methylpiperidin-1-yl)-1,3-thiazole-4-carboxylate
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CID 155593645
ethyl 2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1,3-thiazole-4-carboxylate
CID 69189291
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
ethyl 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate (CID 80569322) is ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2CCCCc3ccccc32)n1.
What is the InChIKey of ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is ZFGYMTNBAHXJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-20-15(19)13-11-21-16(17-13)18-10-6-5-8-12-7-3-4-9-14(12)18/h3-4,7,9,11H,2,5-6,8,10H2,1H3.
What are the key properties of ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 80569322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).