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

C23H31NO5S — CID 27309413

IUPAC(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C23H31NO5S/c1-16-6-9-21(28-16)14-24(19-12-13-30(26,27)15-19)22(25)17(2)29-20-10-7-18(8-11-20)23(3,4)5/h6-11,17,19H,12-15H2,1-5H3/t17-,19-/m1/s1
InChIKeyQMAVWIRJHCDIAZ-IEBWSBKVSA-N
MW433.57 g/mol
LogP3.87
Rot. Bonds6

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

(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide (PubChem CID 27309413) has the molecular formula C23H31NO5S and a molecular weight of 433.57 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
PubChem CID27309413
Molecular FormulaC23H31NO5S
Molecular Weight433.57 g/mol
Exact Mass433.19
IUPAC Name(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
SMILESCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C23H31NO5S/c1-16-6-9-21(28-16)14-24(19-12-13-30(26,27)15-19)22(25)17(2)29-20-10-7-18(8-11-20)23(3,4)5/h6-11,17,19H,12-15H2,1-5H3/t17-,19-/m1/s1
InChIKeyQMAVWIRJHCDIAZ-IEBWSBKVSA-N
XLogP3.87
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 3361080
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643210
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 7388981
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]propanamide
CID 35127965
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-prop-2-enoxybenzamide
CID 40643231
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide (CID 27309413) is (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide.
What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide is Cc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
The InChIKey is QMAVWIRJHCDIAZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H31NO5S/c1-16-6-9-21(28-16)14-24(19-12-13-30(26,27)15-19)22(25)17(2)29-20-10-7-18(8-11-20)23(3,4)5/h6-11,17,19H,12-15H2,1-5H3/t17-,19-/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide?
(2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide has a molecular weight of 433.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide is sourced from PubChem (CID 27309413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).