methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

C23H28N2O4S — CID 45165979

IUPACmethyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2
InChIInChI=1S/C23H28N2O4S/c1-16-6-9-21(30-16)22(26)25-11-12-29-20-8-7-17(13-18(20)15-25)14-24-10-4-3-5-19(24)23(27)28-2/h6-9,13,19H,3-5,10-12,14-15H2,1-2H3
InChIKeyPSRQTQHKJQSLCO-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.62
Rot. Bonds4

About methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate

methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (PubChem CID 45165979) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
PubChem CID45165979
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Namemethyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2
InChIInChI=1S/C23H28N2O4S/c1-16-6-9-21(30-16)22(26)25-11-12-29-20-8-7-17(13-18(20)15-25)14-24-10-4-3-5-19(24)23(27)28-2/h6-9,13,19H,3-5,10-12,14-15H2,1-2H3
InChIKeyPSRQTQHKJQSLCO-UHFFFAOYSA-N
XLogP3.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate (CID 45165979) is methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1ccc2c(c1)CN(C(=O)c1ccc(C)s1)CCO2.
What is the InChIKey of methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
The InChIKey is PSRQTQHKJQSLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-6-9-21(30-16)22(26)25-11-12-29-20-8-7-17(13-18(20)15-25)14-24-10-4-3-5-19(24)23(27)28-2/h6-9,13,19H,3-5,10-12,14-15H2,1-2H3.
What are the key properties of methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate?
methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(5-methylthiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 45165979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).