1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide

C27H35N5O2S — CID 45208309

IUPAC1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)C1
InChIInChI=1S/C27H35N5O2S/c1-3-32(4-2)27(33)22-6-5-11-30(18-22)16-20-8-10-26-23(14-20)19-31(12-13-34-26)17-21-7-9-24-25(15-21)29-35-28-24/h7-10,14-15,22H,3-6,11-13,16-19H2,1-2H3
InChIKeyQSJJIBVJKAPJBA-UHFFFAOYSA-N
MW493.68 g/mol
LogP4.17
Rot. Bonds7

About 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide

1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 45208309) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID45208309
Molecular FormulaC27H35N5O2S
Molecular Weight493.68 g/mol
Exact Mass493.25
IUPAC Name1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)C1
InChIInChI=1S/C27H35N5O2S/c1-3-32(4-2)27(33)22-6-5-11-30(18-22)16-20-8-10-26-23(14-20)19-31(12-13-34-26)17-21-7-9-24-25(15-21)29-35-28-24/h7-10,14-15,22H,3-6,11-13,16-19H2,1-2H3
InChIKeyQSJJIBVJKAPJBA-UHFFFAOYSA-N
XLogP4.17
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide (CID 45208309) is 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)C1.
What is the InChIKey of 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is QSJJIBVJKAPJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-3-32(4-2)27(33)22-6-5-11-30(18-22)16-20-8-10-26-23(14-20)19-31(12-13-34-26)17-21-7-9-24-25(15-21)29-35-28-24/h7-10,14-15,22H,3-6,11-13,16-19H2,1-2H3.
What are the key properties of 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide?
1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 493.68 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,1,3-benzothiadiazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 45208309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).