[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone

C18H22N2O3S2 — CID 124592514

IUPAC[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)[C@@H]1CN
InChIInChI=1S/C18H22N2O3S2/c1-13-6-5-11-20(15(13)12-19)18(21)16-9-10-17(24-16)25(22,23)14-7-3-2-4-8-14/h2-4,7-10,13,15H,5-6,11-12,19H2,1H3/t13-,15+/m0/s1
InChIKeyHGCRYQGRVRAIPS-DZGCQCFKSA-N
MW378.52 g/mol
LogP2.78
Rot. Bonds4

About [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone

[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone (PubChem CID 124592514) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
PubChem CID124592514
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC Name[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
SMILESC[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)[C@@H]1CN
InChIInChI=1S/C18H22N2O3S2/c1-13-6-5-11-20(15(13)12-19)18(21)16-9-10-17(24-16)25(22,23)14-7-3-2-4-8-14/h2-4,7-10,13,15H,5-6,11-12,19H2,1H3/t13-,15+/m0/s1
InChIKeyHGCRYQGRVRAIPS-DZGCQCFKSA-N
XLogP2.78
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone
CID 119483665
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-benzyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119597371
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[1-(2-methylsulfonylphenyl)pyrazol-4-yl]methanone
CID 124592612
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 131737123
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
[3-(1-aminoethyl)piperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone;hydrochloride
CID 119593130
4-[(2R,3S)-2-(aminomethyl)-3-methylpiperidine-1-carbonyl]benzamide
CID 124696949
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 119631204
[5-(benzenesulfonyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 53124423
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 124592696
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893347
[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
The IUPAC name of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone (CID 124592514) is [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
The canonical SMILES for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone is C[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)c3ccccc3)s2)[C@@H]1CN.
What is the InChIKey of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
The InChIKey is HGCRYQGRVRAIPS-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c1-13-6-5-11-20(15(13)12-19)18(21)16-9-10-17(24-16)25(22,23)14-7-3-2-4-8-14/h2-4,7-10,13,15H,5-6,11-12,19H2,1H3/t13-,15+/m0/s1.
What are the key properties of [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone?
[(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-(benzenesulfonyl)thiophen-2-yl]methanone is sourced from PubChem (CID 124592514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).