3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

C23H25NO4S — CID 86944481

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
SMILESCc1ccc(CN(Cc2ccco2)C(=O)CCc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C23H25NO4S/c1-17-5-8-20(29-17)16-24(15-19-4-2-11-26-19)23(25)10-7-18-6-9-21-22(14-18)28-13-3-12-27-21/h2,4-6,8-9,11,14H,3,7,10,12-13,15-16H2,1H3
InChIKeyHAUSFIZUBZJVSD-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.97
Rot. Bonds7

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide (PubChem CID 86944481) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
PubChem CID86944481
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
SMILESCc1ccc(CN(Cc2ccco2)C(=O)CCc2ccc3c(c2)OCCCO3)s1
InChIInChI=1S/C23H25NO4S/c1-17-5-8-20(29-17)16-24(15-19-4-2-11-26-19)23(25)10-7-18-6-9-21-22(14-18)28-13-3-12-27-21/h2,4-6,8-9,11,14H,3,7,10,12-13,15-16H2,1H3
InChIKeyHAUSFIZUBZJVSD-UHFFFAOYSA-N
XLogP4.97
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 8106251
Cambridge id 6682106
CID 1154721
1-(Furan-2-ylmethyl)-3-hydroxy-4-(thiophene-2-carbonyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrol-2(5H)-one
CID 2934026
[3-(3-Cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 10429315
N-[(Furan-2-YL)methyl]-N-(3-methylbutyl)-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16010312
N-[2-(Dimethylamino)ethyl]-N-[(furan-2-YL)methyl]-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16010314
N-(3-Ethoxypropyl)-N-[(furan-2-YL)methyl]-9-methyl-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16010474
N-(furan-2-ylmethyl)-4-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 16014246
1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(2-furylcarbonyl)-3-hydroxy-5-(2-thienyl)-3-pyrrolin-2-one
CID 656027
N-[(Furan-2-YL)methyl]-N-(3-methoxypropyl)-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16010308
N-[(Furan-2-YL)methyl]-N-[3-(propan-2-yloxy)propyl]-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16010310
N-Butyl-N-[(furan-2-YL)methyl]-9-methyl-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16010476

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide (CID 86944481) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide is Cc1ccc(CN(Cc2ccco2)C(=O)CCc2ccc3c(c2)OCCCO3)s1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
The InChIKey is HAUSFIZUBZJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-17-5-8-20(29-17)16-24(15-19-4-2-11-26-19)23(25)10-7-18-6-9-21-22(14-18)28-13-3-12-27-21/h2,4-6,8-9,11,14H,3,7,10,12-13,15-16H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide has a molecular weight of 411.52 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(furan-2-ylmethyl)-N-[(5-methylthiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 86944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).