1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid

C15H24N2O4S2 — CID 120534268

IUPAC1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)CC1CSCCS1
InChIInChI=1S/C15H24N2O4S2/c1-16(13(18)7-12-10-22-5-6-23-12)9-14(19)17-4-2-3-11(8-17)15(20)21/h11-12H,2-10H2,1H3,(H,20,21)
InChIKeyLOFCCFXXBCSIPH-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.01
Rot. Bonds5

About 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid

1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 120534268) has the molecular formula C15H24N2O4S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID120534268
Molecular FormulaC15H24N2O4S2
Molecular Weight360.50 g/mol
Exact Mass360.12
IUPAC Name1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
SMILESCN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)CC1CSCCS1
InChIInChI=1S/C15H24N2O4S2/c1-16(13(18)7-12-10-22-5-6-23-12)9-14(19)17-4-2-3-11(8-17)15(20)21/h11-12H,2-10H2,1H3,(H,20,21)
InChIKeyLOFCCFXXBCSIPH-UHFFFAOYSA-N
XLogP1.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-methoxypentanoyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120534260
1-[2-[[2-(2,6-dimethylphenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120689288
1-[2-[2,4-dimethylpent-4-enoyl(methyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120689284
(3R)-1-[2-[methyl(1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129466439
1-[2-[[2-(2,4-difluorophenyl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534241
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
(3R)-1-[2-[methyl-(3-methyl-1,2-thiazole-4-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129468518
methyl 1-[2-[acetyl(methyl)amino]acetyl]piperidine-3-carboxylate
CID 78919197
(3S)-1-[2-[(3-methoxythiophene-2-carbonyl)-methylamino]acetyl]piperidine-3-carboxylic acid
CID 129466589
1-[2-[methyl-(3,3,5-trimethylcyclohexanecarbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 120534285
1-[2-[methyl-[2-[(2-phenoxyacetyl)amino]acetyl]amino]acetyl]piperidine-3-carboxylic acid
CID 120534234
(3R)-1-[2-[methyl-(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]acetyl]piperidine-3-carboxylic acid
CID 129470384

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid (CID 120534268) is 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid is CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)CC1CSCCS1.
What is the InChIKey of 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is LOFCCFXXBCSIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S2/c1-16(13(18)7-12-10-22-5-6-23-12)9-14(19)17-4-2-3-11(8-17)15(20)21/h11-12H,2-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid?
1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 360.50 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(1,4-dithian-2-yl)acetyl]-methylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120534268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).