1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone

C18H29N3O3S2 — CID 119545474

IUPAC1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESCNCC1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-19-14-15-7-11-20(12-8-15)17(22)13-16-5-6-18(25-16)26(23,24)21-9-3-2-4-10-21/h5-6,15,19H,2-4,7-14H2,1H3
InChIKeyTUYILUQPHLSKIQ-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.92
Rot. Bonds6

About 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone

1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 119545474) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
PubChem CID119545474
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESCNCC1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-19-14-15-7-11-20(12-8-15)17(22)13-16-5-6-18(25-16)26(23,24)21-9-3-2-4-10-21/h5-6,15,19H,2-4,7-14H2,1H3
InChIKeyTUYILUQPHLSKIQ-UHFFFAOYSA-N
XLogP1.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone with MolForge

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
1-(3-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119578248
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55330438
methyl 1-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55512852
1-(4-benzylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 34347338
4-[2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetyl]morpholine-2-carboxylic acid
CID 119239114
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55496650
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone (CID 119545474) is 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone is CNCC1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)CC1.
What is the InChIKey of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is TUYILUQPHLSKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-19-14-15-7-11-20(12-8-15)17(22)13-16-5-6-18(25-16)26(23,24)21-9-3-2-4-10-21/h5-6,15,19H,2-4,7-14H2,1H3.
What are the key properties of 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone?
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 399.58 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 119545474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).