3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid

C15H22N2O5S2 — CID 119233258

IUPAC3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N(C)CCC(=O)O)C2)s1
InChIInChI=1S/C15H22N2O5S2/c1-11-5-6-14(23-11)24(21,22)17-8-3-4-12(10-17)15(20)16(2)9-7-13(18)19/h5-6,12H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyXRRMFIVTXMLGSO-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.39
Rot. Bonds6

About 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid

3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid (PubChem CID 119233258) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
PubChem CID119233258
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N(C)CCC(=O)O)C2)s1
InChIInChI=1S/C15H22N2O5S2/c1-11-5-6-14(23-11)24(21,22)17-8-3-4-12(10-17)15(20)16(2)9-7-13(18)19/h5-6,12H,3-4,7-10H2,1-2H3,(H,18,19)
InChIKeyXRRMFIVTXMLGSO-UHFFFAOYSA-N
XLogP1.39
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-methyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
CID 35368613
N-methyl-N-(4-methylphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 60622079
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-(2-fluorophenyl)-N-methyl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 75419057
N-butan-2-yl-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46547457
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55797970
N-(2-methoxyethyl)-1-(5-methylthiophen-2-yl)sulfonyl-N-pentan-3-ylpiperidine-3-carboxamide
CID 55663936
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
N-butyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55661970
N'-(4-fluorobenzoyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbohydrazide
CID 46521967

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid (CID 119233258) is 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N(C)CCC(=O)O)C2)s1.
What is the InChIKey of 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is XRRMFIVTXMLGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-11-5-6-14(23-11)24(21,22)17-8-3-4-12(10-17)15(20)16(2)9-7-13(18)19/h5-6,12H,3-4,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid?
3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 374.48 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119233258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).