2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid

C14H25N3O3S — CID 114538782

IUPAC2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CN(C(=O)N2CCSCC2CC(=O)O)CC(C)N1C
InChIInChI=1S/C14H25N3O3S/c1-10-7-16(8-11(2)15(10)3)14(20)17-4-5-21-9-12(17)6-13(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)
InChIKeyZYBACUXUFKGSQL-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.02
Rot. Bonds2

About 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 114538782) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID114538782
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CN(C(=O)N2CCSCC2CC(=O)O)CC(C)N1C
InChIInChI=1S/C14H25N3O3S/c1-10-7-16(8-11(2)15(10)3)14(20)17-4-5-21-9-12(17)6-13(18)19/h10-12H,4-9H2,1-3H3,(H,18,19)
InChIKeyZYBACUXUFKGSQL-UHFFFAOYSA-N
XLogP1.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4,5-trimethylpiperazine-1-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114538816
2-[4-(azepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445684
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]thiomorpholin-3-yl]acetic acid
CID 112626706
2-[4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 102891116
2-[4-(3-ethoxypiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445546
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid (CID 114538782) is 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid is CC1CN(C(=O)N2CCSCC2CC(=O)O)CC(C)N1C.
What is the InChIKey of 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is ZYBACUXUFKGSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-10-7-16(8-11(2)15(10)3)14(20)17-4-5-21-9-12(17)6-13(18)19/h10-12H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 315.44 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,5-trimethylpiperazine-1-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 114538782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).