N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide

C25H32N2O5S — CID 24678740

IUPACN-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)CCCNC(=O)c2ccsc2)cc1OC
InChIInChI=1S/C25H32N2O5S/c1-3-12-32-22-9-8-19(15-23(22)30-2)16-27(17-21-6-5-13-31-21)24(28)7-4-11-26-25(29)20-10-14-33-18-20/h3,8-10,14-15,18,21H,1,4-7,11-13,16-17H2,2H3,(H,26,29)
InChIKeyAOCLWASYRWZEIS-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.04
Rot. Bonds13

About N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 24678740) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID24678740
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC NameN-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)CCCNC(=O)c2ccsc2)cc1OC
InChIInChI=1S/C25H32N2O5S/c1-3-12-32-22-9-8-19(15-23(22)30-2)16-27(17-21-6-5-13-31-21)24(28)7-4-11-26-25(29)20-10-14-33-18-20/h3,8-10,14-15,18,21H,1,4-7,11-13,16-17H2,2H3,(H,26,29)
InChIKeyAOCLWASYRWZEIS-UHFFFAOYSA-N
XLogP4.04
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide (CID 24678740) is N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide is C=CCOc1ccc(CN(CC2CCCO2)C(=O)CCCNC(=O)c2ccsc2)cc1OC.
What is the InChIKey of N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is AOCLWASYRWZEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-3-12-32-22-9-8-19(15-23(22)30-2)16-27(17-21-6-5-13-31-21)24(28)7-4-11-26-25(29)20-10-14-33-18-20/h3,8-10,14-15,18,21H,1,4-7,11-13,16-17H2,2H3,(H,26,29).
What are the key properties of N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 4.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 24678740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).