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

C20H26N2O2S — CID 45187666

IUPACN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
SMILESCCCCC1CN(CCNC(=O)c2ccsc2)Cc2ccccc2O1
InChIInChI=1S/C20H26N2O2S/c1-2-3-7-18-14-22(13-16-6-4-5-8-19(16)24-18)11-10-21-20(23)17-9-12-25-15-17/h4-6,8-9,12,15,18H,2-3,7,10-11,13-14H2,1H3,(H,21,23)
InChIKeyVFBAEOAWRBEHOA-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.93
Rot. Bonds7

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

N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide (PubChem CID 45187666) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
PubChem CID45187666
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide
SMILESCCCCC1CN(CCNC(=O)c2ccsc2)Cc2ccccc2O1
InChIInChI=1S/C20H26N2O2S/c1-2-3-7-18-14-22(13-16-6-4-5-8-19(16)24-18)11-10-21-20(23)17-9-12-25-15-17/h4-6,8-9,12,15,18H,2-3,7,10-11,13-14H2,1H3,(H,21,23)
InChIKeyVFBAEOAWRBEHOA-UHFFFAOYSA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 45178943
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-5-methylpyrazine-2-carboxamide
CID 45205053
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]acetamide
CID 45170550
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pent-4-enamide
CID 45180628
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 45173045
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]oxolane-3-carboxamide
CID 45184270
2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetic acid
CID 118758994
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 42372483
N-[2-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 42429003
3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(3-hydroxy-2,2-dimethylpropyl)propanamide
CID 45204878
3-[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]propanamide
CID 42248010
N-[2-(2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclohexene-1-carboxamide
CID 45218410

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide (CID 45187666) is N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide is CCCCC1CN(CCNC(=O)c2ccsc2)Cc2ccccc2O1.
What is the InChIKey of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide?
The InChIKey is VFBAEOAWRBEHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-2-3-7-18-14-22(13-16-6-4-5-8-19(16)24-18)11-10-21-20(23)17-9-12-25-15-17/h4-6,8-9,12,15,18H,2-3,7,10-11,13-14H2,1H3,(H,21,23).
What are the key properties of N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide?
N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide has a molecular weight of 358.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 45187666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).