(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide

C17H22N2OS — CID 120620566

IUPAC(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)N(C)Cc2csc3ccccc23)CCN1
InChIInChI=1S/C17H22N2OS/c1-12-9-13(7-8-18-12)17(20)19(2)10-14-11-21-16-6-4-3-5-15(14)16/h3-6,11-13,18H,7-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyMRBRDKGMBKGRKA-STQMWFEESA-N
MW302.44 g/mol
LogP3.25
Rot. Bonds3

About (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide

(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide (PubChem CID 120620566) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
PubChem CID120620566
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)N(C)Cc2csc3ccccc23)CCN1
InChIInChI=1S/C17H22N2OS/c1-12-9-13(7-8-18-12)17(20)19(2)10-14-11-21-16-6-4-3-5-15(14)16/h3-6,11-13,18H,7-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyMRBRDKGMBKGRKA-STQMWFEESA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
N-[(2-methoxyphenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 106739545
(2S,4S)-N-[(2,3-dichlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120617441
(2S,4S)-N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120629624
(2S,4S)-N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120624705
(2S,4S)-N,2-dimethyl-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide;hydrochloride
CID 120636609
(2S,4S)-N-[(3-chlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120617586
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-thiomorpholin-3-ylacetamide
CID 119936231
(3R)-N-(1-benzothiophen-3-ylmethyl)-N,1-dimethyl-2-oxopiperidine-3-carboxamide
CID 125144168
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide (CID 120620566) is (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide is C[C@H]1C[C@@H](C(=O)N(C)Cc2csc3ccccc23)CCN1.
What is the InChIKey of (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide?
The InChIKey is MRBRDKGMBKGRKA-STQMWFEESA-N. The full InChI is InChI=1S/C17H22N2OS/c1-12-9-13(7-8-18-12)17(20)19(2)10-14-11-21-16-6-4-3-5-15(14)16/h3-6,11-13,18H,7-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide?
(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 120620566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).