N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide

C22H26N2O2S — CID 45218410

IUPACN-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
SMILESO=C(NCCN1Cc2ccccc2OC(c2ccsc2)C1)C1=CCCCC1
InChIInChI=1S/C22H26N2O2S/c25-22(17-6-2-1-3-7-17)23-11-12-24-14-18-8-4-5-9-20(18)26-21(15-24)19-10-13-27-16-19/h4-6,8-10,13,16,21H,1-3,7,11-12,14-15H2,(H,23,25)
InChIKeyBRMUOJWPJHZMRB-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide

N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide (PubChem CID 45218410) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
PubChem CID45218410
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
SMILESO=C(NCCN1Cc2ccccc2OC(c2ccsc2)C1)C1=CCCCC1
InChIInChI=1S/C22H26N2O2S/c25-22(17-6-2-1-3-7-17)23-11-12-24-14-18-8-4-5-9-20(18)26-21(15-24)19-10-13-27-16-19/h4-6,8-10,13,16,21H,1-3,7,11-12,14-15H2,(H,23,25)
InChIKeyBRMUOJWPJHZMRB-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide?
The IUPAC name of N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide (CID 45218410) is N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide.
What is the SMILES notation for N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide?
The canonical SMILES for N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide is O=C(NCCN1Cc2ccccc2OC(c2ccsc2)C1)C1=CCCCC1.
What is the InChIKey of N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide?
The InChIKey is BRMUOJWPJHZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-22(17-6-2-1-3-7-17)23-11-12-24-14-18-8-4-5-9-20(18)26-21(15-24)19-10-13-27-16-19/h4-6,8-10,13,16,21H,1-3,7,11-12,14-15H2,(H,23,25).
What are the key properties of N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide?
N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide is sourced from PubChem (CID 45218410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).