N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide

C25H27NO3S — CID 56728618

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(CCc2ccccc2)c2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C25H27NO3S/c1-2-20-11-14-24(30-20)25(27)26-21(12-9-18-7-4-3-5-8-18)19-10-13-22-23(17-19)29-16-6-15-28-22/h3-5,7-8,10-11,13-14,17,21H,2,6,9,12,15-16H2,1H3,(H,26,27)
InChIKeyBLOBHCHNHLKVMM-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.58
Rot. Bonds7

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide (PubChem CID 56728618) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
PubChem CID56728618
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
SMILESCCc1ccc(C(=O)NC(CCc2ccccc2)c2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C25H27NO3S/c1-2-20-11-14-24(30-20)25(27)26-21(12-9-18-7-4-3-5-8-18)19-10-13-22-23(17-19)29-16-6-15-28-22/h3-5,7-8,10-11,13-14,17,21H,2,6,9,12,15-16H2,1H3,(H,26,27)
InChIKeyBLOBHCHNHLKVMM-UHFFFAOYSA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
3-[(5-ethylthiophene-2-carbonyl)amino]-3-phenylpropanoic acid
CID 43351346
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylethyl]thiophene-2-carboxamide
CID 3662450
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-2-ethyl-4,5-dimethoxybenzamide
CID 56728576
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 92581970
(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 51590172
6-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56728794
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
N-[1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-ethylthiophene-2-carboxamide
CID 166180453

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide (CID 56728618) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide is CCc1ccc(C(=O)NC(CCc2ccccc2)c2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide?
The InChIKey is BLOBHCHNHLKVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-2-20-11-14-24(30-20)25(27)26-21(12-9-18-7-4-3-5-8-18)19-10-13-22-23(17-19)29-16-6-15-28-22/h3-5,7-8,10-11,13-14,17,21H,2,6,9,12,15-16H2,1H3,(H,26,27).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide is sourced from PubChem (CID 56728618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).