1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine

C21H25N3O2S2 — CID 45168624

IUPAC1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
SMILESCN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C21H25N3O2S2/c1-23(14-11-18-8-4-5-12-22-18)19-9-6-13-24(16-19)28(25,26)21-15-17-7-2-3-10-20(17)27-21/h2-5,7-8,10,12,15,19H,6,9,11,13-14,16H2,1H3
InChIKeyRVDBKWXGRUOSMS-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.62
Rot. Bonds6

About 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine

1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine (PubChem CID 45168624) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
PubChem CID45168624
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC Name1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine
SMILESCN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C21H25N3O2S2/c1-23(14-11-18-8-4-5-12-22-18)19-9-6-13-24(16-19)28(25,26)21-15-17-7-2-3-10-20(17)27-21/h2-5,7-8,10,12,15,19H,6,9,11,13-14,16H2,1H3
InChIKeyRVDBKWXGRUOSMS-UHFFFAOYSA-N
XLogP3.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine?
The IUPAC name of 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine (CID 45168624) is 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine.
What is the SMILES notation for 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine?
The canonical SMILES for 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine is CN(CCc1ccccn1)C1CCCN(S(=O)(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine?
The InChIKey is RVDBKWXGRUOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c1-23(14-11-18-8-4-5-12-22-18)19-9-6-13-24(16-19)28(25,26)21-15-17-7-2-3-10-20(17)27-21/h2-5,7-8,10,12,15,19H,6,9,11,13-14,16H2,1H3.
What are the key properties of 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine?
1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine has a molecular weight of 415.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-2-ylsulfonyl)-N-methyl-N-(2-pyridin-2-ylethyl)piperidin-3-amine is sourced from PubChem (CID 45168624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).