2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid

C13H22N2O5S — CID 119178551

IUPAC2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CCN2CCCS2(=O)=O)CC1
InChIInChI=1S/C13H22N2O5S/c16-12(4-8-15-5-1-9-21(15,19)20)14-6-2-11(3-7-14)10-13(17)18/h11H,1-10H2,(H,17,18)
InChIKeySKYUOTGFOIWJMG-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.13
Rot. Bonds5

About 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid

2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid (PubChem CID 119178551) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid
PubChem CID119178551
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)CCN2CCCS2(=O)=O)CC1
InChIInChI=1S/C13H22N2O5S/c16-12(4-8-15-5-1-9-21(15,19)20)14-6-2-11(3-7-14)10-13(17)18/h11H,1-10H2,(H,17,18)
InChIKeySKYUOTGFOIWJMG-UHFFFAOYSA-N
XLogP0.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 110687831
2-[1-(3-methoxypropanoyl)piperidin-4-yl]acetic acid
CID 79615303
2-[1-(4,4-dimethylpentanoyl)piperidin-4-yl]acetic acid
CID 119178332
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one
CID 119633040
2-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]acetic acid
CID 79615731
1-(2,3-dimethylpiperazin-1-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one;hydrochloride
CID 120571118
2-[1-(azocane-1-carbonyl)piperidin-4-yl]acetic acid
CID 79608844
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 79612728
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79608262
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 54876368
2-(1-prop-2-ynoylpiperidin-4-yl)acetic acid
CID 79615662
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid (CID 119178551) is 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)CCN2CCCS2(=O)=O)CC1.
What is the InChIKey of 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid?
The InChIKey is SKYUOTGFOIWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-12(4-8-15-5-1-9-21(15,19)20)14-6-2-11(3-7-14)10-13(17)18/h11H,1-10H2,(H,17,18).
What are the key properties of 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid?
2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).