N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide

C29H30N2O3S — CID 91939938

IUPACN-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)C=Cc1cccs1
InChIInChI=1S/C29H30N2O3S/c32-28(15-14-26-8-5-17-35-26)31(27-9-3-4-16-30-29(27)33)20-21-10-12-24(13-11-21)34-25-18-22-6-1-2-7-23(22)19-25/h1-2,5-8,10-15,17,25,27H,3-4,9,16,18-20H2,(H,30,33)/t27-/m0/s1
InChIKeyGSPRRBVKCWNTKG-MHZLTWQESA-N
MW486.64 g/mol
LogP5.01
Rot. Bonds7

About N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide

N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 91939938) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID91939938
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC NameN-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)C=Cc1cccs1
InChIInChI=1S/C29H30N2O3S/c32-28(15-14-26-8-5-17-35-26)31(27-9-3-4-16-30-29(27)33)20-21-10-12-24(13-11-21)34-25-18-22-6-1-2-7-23(22)19-25/h1-2,5-8,10-15,17,25,27H,3-4,9,16,18-20H2,(H,30,33)/t27-/m0/s1
InChIKeyGSPRRBVKCWNTKG-MHZLTWQESA-N
XLogP5.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25325962
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26396690
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide
CID 26276882
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
(E)-N-[[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 26353993
(E)-N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 104974146
N-(2-oxoazepan-3-yl)-3-phenyl-N-[(4-phenylmethoxyphenyl)methyl]propanamide
CID 42699992
4-[[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 34180939
N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
CID 42699388
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
(E)-1-[4-[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 28810588
N-(piperidin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 76922768

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide (CID 91939938) is N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide is O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)C=Cc1cccs1.
What is the InChIKey of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is GSPRRBVKCWNTKG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30N2O3S/c32-28(15-14-26-8-5-17-35-26)31(27-9-3-4-16-30-29(27)33)20-21-10-12-24(13-11-21)34-25-18-22-6-1-2-7-23(22)19-25/h1-2,5-8,10-15,17,25,27H,3-4,9,16,18-20H2,(H,30,33)/t27-/m0/s1.
What are the key properties of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide?
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 486.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 91939938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).