methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

C19H20N2O3S — CID 141143121

IUPACmethyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCc1c(cccc1N1CCNCC1)O2
InChIInChI=1S/C19H20N2O3S/c1-23-19(22)13-5-6-17-18(11-13)25-12-14-15(3-2-4-16(14)24-17)21-9-7-20-8-10-21/h2-6,11,20H,7-10,12H2,1H3
InChIKeyKANBHCYNTDVRJD-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.28
Rot. Bonds2

About methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate

methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 141143121) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
PubChem CID141143121
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namemethyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)SCc1c(cccc1N1CCNCC1)O2
InChIInChI=1S/C19H20N2O3S/c1-23-19(22)13-5-6-17-18(11-13)25-12-14-15(3-2-4-16(14)24-17)21-9-7-20-8-10-21/h2-6,11,20H,7-10,12H2,1H3
InChIKeyKANBHCYNTDVRJD-UHFFFAOYSA-N
XLogP3.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 3-cyano-5-piperazin-1-ylbenzoate
CID 165357008
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
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methyl 3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]benzoate
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methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
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5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414

Frequently Asked Questions

What is the IUPAC name of methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The IUPAC name of methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 141143121) is methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
What is the SMILES notation for methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The canonical SMILES for methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is COC(=O)c1ccc2c(c1)SCc1c(cccc1N1CCNCC1)O2.
What is the InChIKey of methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The InChIKey is KANBHCYNTDVRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-19(22)13-5-6-17-18(11-13)25-12-14-15(3-2-4-16(14)24-17)21-9-7-20-8-10-21/h2-6,11,20H,7-10,12H2,1H3.
What are the key properties of methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-piperazin-1-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 141143121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).