N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide

C22H29NO5S — CID 41067881

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H29NO5S/c1-3-4-5-13-27-20-10-7-18(8-11-20)22(24)23(15-21-9-6-17(2)28-21)19-12-14-29(25,26)16-19/h6-11,19H,3-5,12-16H2,1-2H3/t19-/m1/s1
InChIKeyVZMIDMPCRWEMEF-LJQANCHMSA-N
MW419.54 g/mol
LogP3.99
Rot. Bonds9

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide (PubChem CID 41067881) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
PubChem CID41067881
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H29NO5S/c1-3-4-5-13-27-20-10-7-18(8-11-20)22(24)23(15-21-9-6-17(2)28-21)19-12-14-29(25,26)16-19/h6-11,19H,3-5,12-16H2,1-2H3/t19-/m1/s1
InChIKeyVZMIDMPCRWEMEF-LJQANCHMSA-N
XLogP3.99
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-4-pentoxybenzamide
CID 19244219
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 40775794
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 18880218
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 40643231
4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244218
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
CID 40944705
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 27309374

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide (CID 41067881) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
The InChIKey is VZMIDMPCRWEMEF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-3-4-5-13-27-20-10-7-18(8-11-20)22(24)23(15-21-9-6-17(2)28-21)19-12-14-29(25,26)16-19/h6-11,19H,3-5,12-16H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide has a molecular weight of 419.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide is sourced from PubChem (CID 41067881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).