2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid

C15H26N2O3S — CID 103500479

IUPAC2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)C1CCN(C(=O)N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C15H26N2O3S/c1-11(2)12-3-5-16(6-4-12)15(20)17-7-8-21-10-13(17)9-14(18)19/h11-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyMKPGLKVTIHWPIT-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.37
Rot. Bonds3

About 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 103500479) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID103500479
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)C1CCN(C(=O)N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C15H26N2O3S/c1-11(2)12-3-5-16(6-4-12)15(20)17-7-8-21-10-13(17)9-14(18)19/h11-13H,3-10H2,1-2H3,(H,18,19)
InChIKeyMKPGLKVTIHWPIT-UHFFFAOYSA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 114538782
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
2-[4-(5-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445369
2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 103500479) is 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid is CC(C)C1CCN(C(=O)N2CCSCC2CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is MKPGLKVTIHWPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11(2)12-3-5-16(6-4-12)15(20)17-7-8-21-10-13(17)9-14(18)19/h11-13H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 314.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 103500479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).