4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide

C24H31NO5S — CID 19244218

IUPAC4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccc(C3CC3C)o2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-3-4-12-29-20-7-5-18(6-8-20)24(26)25(19-11-13-31(27,28)16-19)15-21-9-10-23(30-21)22-14-17(22)2/h5-10,17,19,22H,3-4,11-16H2,1-2H3
InChIKeyZVJGHGYLPPMDSI-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.41
Rot. Bonds9

About 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide

4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide (PubChem CID 19244218) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
PubChem CID19244218
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2ccc(C3CC3C)o2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-3-4-12-29-20-7-5-18(6-8-20)24(26)25(19-11-13-31(27,28)16-19)15-21-9-10-23(30-21)22-14-17(22)2/h5-10,17,19,22H,3-4,11-16H2,1-2H3
InChIKeyZVJGHGYLPPMDSI-UHFFFAOYSA-N
XLogP4.41
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.41
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-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-4-pentoxybenzamide
CID 19244219
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244185
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]benzamide
CID 40944705
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenoxy)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]acetamide
CID 19244212
N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]butanamide
CID 19244271
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244305
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
The IUPAC name of 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide (CID 19244218) is 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
The canonical SMILES for 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide is CCCCOc1ccc(C(=O)N(Cc2ccc(C3CC3C)o2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
The InChIKey is ZVJGHGYLPPMDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-3-4-12-29-20-7-5-18(6-8-20)24(26)25(19-11-13-31(27,28)16-19)15-21-9-10-23(30-21)22-14-17(22)2/h5-10,17,19,22H,3-4,11-16H2,1-2H3.
What are the key properties of 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide?
4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide has a molecular weight of 445.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide is sourced from PubChem (CID 19244218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).