N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C16H24ClN3O2S3 — CID 119990493

IUPACN-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1.Cl
InChIInChI=1S/C16H23N3O2S3.ClH/c1-3-17-10-13-6-8-19(9-7-13)24(20,21)16-5-4-15(23-16)14-11-22-12(2)18-14;/h4-5,11,13,17H,3,6-10H2,1-2H3;1H
InChIKeyJWXYHGDHNRBQOH-UHFFFAOYSA-N
MW422.04 g/mol
LogP3.61
Rot. Bonds6

About N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119990493) has the molecular formula C16H24ClN3O2S3 and a molecular weight of 422.04 g/mol. Its IUPAC name is N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119990493
Molecular FormulaC16H24ClN3O2S3
Molecular Weight422.04 g/mol
Exact Mass421.07
IUPAC NameN-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1.Cl
InChIInChI=1S/C16H23N3O2S3.ClH/c1-3-17-10-13-6-8-19(9-7-13)24(20,21)16-5-4-15(23-16)14-11-22-12(2)18-14;/h4-5,11,13,17H,3,6-10H2,1-2H3;1H
InChIKeyJWXYHGDHNRBQOH-UHFFFAOYSA-N
XLogP3.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.04
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-amine
CID 119980061
ethyl 1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
CID 2795657
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714634
(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 135111095
(2R,4R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-amine
CID 125420054
(2R,3R)-2-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidine-3-carboxylic acid
CID 122105266
(2R,6aR)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70917177
7-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072267
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990642
ethyl (3R)-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylcarbonylpiperidine-3-carboxylate
CID 40780920
N-[[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990508

Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119990493) is N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2ccc(-c3csc(C)n3)s2)CC1.Cl.
What is the InChIKey of N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is JWXYHGDHNRBQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S3.ClH/c1-3-17-10-13-6-8-19(9-7-13)24(20,21)16-5-4-15(23-16)14-11-22-12(2)18-14;/h4-5,11,13,17H,3,6-10H2,1-2H3;1H.
What are the key properties of N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 422.04 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119990493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).