(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide

C26H33NO4S — CID 26320462

IUPAC(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)ccc1OC[C@@H]1CCCCO1
InChIInChI=1S/C26H33NO4S/c1-29-25-17-20(11-13-24(25)31-19-22-9-4-5-15-30-22)18-27(21-7-2-3-8-21)26(28)14-12-23-10-6-16-32-23/h6,10-14,16-17,21-22H,2-5,7-9,15,18-19H2,1H3/b14-12+/t22-/m0/s1
InChIKeySGCLDUBYWCZHTM-VKXNWWILSA-N
MW455.62 g/mol
LogP5.69
Rot. Bonds9

About (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 26320462) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID26320462
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Name(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCOc1cc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)ccc1OC[C@@H]1CCCCO1
InChIInChI=1S/C26H33NO4S/c1-29-25-17-20(11-13-24(25)31-19-22-9-4-5-15-30-22)18-27(21-7-2-3-8-21)26(28)14-12-23-10-6-16-32-23/h6,10-14,16-17,21-22H,2-5,7-9,15,18-19H2,1H3/b14-12+/t22-/m0/s1
InChIKeySGCLDUBYWCZHTM-VKXNWWILSA-N
XLogP5.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-N-[[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 45204859
(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
4-[[cyclopropyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 34180939
N-cyclopentyl-N-[[3,5-dimethoxy-4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]thiophene-2-sulfonamide
CID 42540428
N-[[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43591754
3-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55708051
(E)-3-(2,5-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 9194332
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55962464
(1S)-1-[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 63364699
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55389053
2-(3,4-dimethoxyphenyl)-N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]acetamide
CID 46466581
N-[[4-methoxy-3-(oxan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43591760

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 26320462) is (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide is COc1cc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)ccc1OC[C@@H]1CCCCO1.
What is the InChIKey of (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SGCLDUBYWCZHTM-VKXNWWILSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-29-25-17-20(11-13-24(25)31-19-22-9-4-5-15-30-22)18-27(21-7-2-3-8-21)26(28)14-12-23-10-6-16-32-23/h6,10-14,16-17,21-22H,2-5,7-9,15,18-19H2,1H3/b14-12+/t22-/m0/s1.
What are the key properties of (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 455.62 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopentyl-N-[[3-methoxy-4-[[(2S)-oxan-2-yl]methoxy]phenyl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 26320462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).