2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid

C23H32N2O5S — CID 19691661

IUPAC2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
SMILESCC(CC(=O)c1ccc(C(N)=S)cc1)C(=O)N1CCC(OC(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C23H32N2O5S/c1-14(13-18(26)15-5-7-16(8-6-15)20(24)31)21(27)25-11-9-17(10-12-25)30-19(22(28)29)23(2,3)4/h5-8,14,17,19H,9-13H2,1-4H3,(H2,24,31)(H,28,29)
InChIKeyINYWHSXQVXUWNB-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.04
Rot. Bonds8

About 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid

2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid (PubChem CID 19691661) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
PubChem CID19691661
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid
SMILESCC(CC(=O)c1ccc(C(N)=S)cc1)C(=O)N1CCC(OC(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C23H32N2O5S/c1-14(13-18(26)15-5-7-16(8-6-15)20(24)31)21(27)25-11-9-17(10-12-25)30-19(22(28)29)23(2,3)4/h5-8,14,17,19H,9-13H2,1-4H3,(H2,24,31)(H,28,29)
InChIKeyINYWHSXQVXUWNB-UHFFFAOYSA-N
XLogP3.04
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid (CID 19691661) is 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid is CC(CC(=O)c1ccc(C(N)=S)cc1)C(=O)N1CCC(OC(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
The InChIKey is INYWHSXQVXUWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-14(13-18(26)15-5-7-16(8-6-15)20(24)31)21(27)25-11-9-17(10-12-25)30-19(22(28)29)23(2,3)4/h5-8,14,17,19H,9-13H2,1-4H3,(H2,24,31)(H,28,29).
What are the key properties of 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid?
2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid has a molecular weight of 448.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-carbamothioylphenyl)-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 19691661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).