2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H27N3O2S2 — CID 130239631

IUPAC2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3sc(N4CCCCC4)nc3CN)c(C(=O)O)c2C1
InChIInChI=1S/C20H27N3O2S2/c1-20(2)7-6-14-12(10-20)15(18(24)25)17(26-14)16-13(11-21)22-19(27-16)23-8-4-3-5-9-23/h3-11,21H2,1-2H3,(H,24,25)
InChIKeyVISJJCVTEHMHKV-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.53
Rot. Bonds4

About 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130239631) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130239631
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(-c3sc(N4CCCCC4)nc3CN)c(C(=O)O)c2C1
InChIInChI=1S/C20H27N3O2S2/c1-20(2)7-6-14-12(10-20)15(18(24)25)17(26-14)16-13(11-21)22-19(27-16)23-8-4-3-5-9-23/h3-11,21H2,1-2H3,(H,24,25)
InChIKeyVISJJCVTEHMHKV-UHFFFAOYSA-N
XLogP4.53
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(azetidin-1-yl)-4-(hydrazinylmethyl)-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403699
5,5-dimethyl-2-[2-(methylaminomethyl)-6-pyrrolidin-1-yl-3-pyridinyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399344
2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239904
2-(2-aminopyrimidin-5-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031550
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
2-[2-(hydrazinylmethyl)-4-pyrrolidin-1-ylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403472
2-[2-[(dimethylamino)methyl]cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130398929
2-[2-(hydrazinylmethyl)-4,4-dimethylcyclopenten-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403216
2-[2-[(3R)-3-aminooxypiperidin-1-yl]phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403362
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293
2-(2,3-dihydro-1H-inden-4-yl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239706
2-[3-(aminooxymethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403202

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130239631) is 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(-c3sc(N4CCCCC4)nc3CN)c(C(=O)O)c2C1.
What is the InChIKey of 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is VISJJCVTEHMHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-20(2)7-6-14-12(10-20)15(18(24)25)17(26-14)16-13(11-21)22-19(27-16)23-8-4-3-5-9-23/h3-11,21H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 405.59 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-piperidin-1-yl-1,3-thiazol-5-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130239631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).