3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid

C21H30N2O3S2 — CID 146365922

IUPAC3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid
SMILESCC(C)(C)C(CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIInChI=1S/C21H30N2O3S2/c1-21(2,3)16(19(25)26)12-23-18(24)17-11-14-10-15(27-20(14)28-17)5-4-13-6-8-22-9-7-13/h10-11,13,16,22H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyUCYRCXAWWTZBLG-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.37
Rot. Bonds7

About 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid

3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid (PubChem CID 146365922) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid
PubChem CID146365922
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC Name3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid
SMILESCC(C)(C)C(CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIInChI=1S/C21H30N2O3S2/c1-21(2,3)16(19(25)26)12-23-18(24)17-11-14-10-15(27-20(14)28-17)5-4-13-6-8-22-9-7-13/h10-11,13,16,22H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyUCYRCXAWWTZBLG-UHFFFAOYSA-N
XLogP4.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
CID 146365700
3-(hydroxymethyl)-3H-indole-2-carboxamide;3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
CID 153402691
5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)-1-benzothiophene-2-carboxamide
CID 164889338
3-methyl-2-[(3-piperidin-4-ylpropanoylamino)methyl]butanoic acid
CID 65224381
2-(2-piperidin-4-ylethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18969291
5-ethyl-N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66107304
6-fluoro-N-(2-pyrrolidin-3-ylethyl)-1-benzothiophene-2-carboxamide
CID 81105185
N-methyl-2-[5-(2-piperidin-4-ylethyl)-1,2,4-oxadiazol-3-yl]acetamide;hydrochloride
CID 120841860
5-bromo-4-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 58748328
6-bromo-N-(2-piperidin-4-ylethyl)-4-propan-2-ylpyridine-2-carboxamide
CID 166914872
N-(2-pyrrolidin-3-ylethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide;hydrochloride
CID 119534635
(2S)-2-(methylamino)-3-piperidin-4-ylpropanoic acid
CID 169025052

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid (CID 146365922) is 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid is CC(C)(C)C(CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid?
The InChIKey is UCYRCXAWWTZBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-21(2,3)16(19(25)26)12-23-18(24)17-11-14-10-15(27-20(14)28-17)5-4-13-6-8-22-9-7-13/h10-11,13,16,22H,4-9,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid?
3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid has a molecular weight of 422.62 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 146365922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).