[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone

C18H29N2OS+ — CID 7471884

IUPAC[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone
SMILESCc1ccsc1C[NH+]1CCC(C(=O)N2CCC[C@H](C)C2)CC1
InChIInChI=1S/C18H28N2OS/c1-14-4-3-8-20(12-14)18(21)16-5-9-19(10-6-16)13-17-15(2)7-11-22-17/h7,11,14,16H,3-6,8-10,12-13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyAJIRIBMOELIUNE-AWEZNQCLSA-O
MW321.51 g/mol
LogP2.11
Rot. Bonds3

About [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone

[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone (PubChem CID 7471884) has the molecular formula C18H29N2OS+ and a molecular weight of 321.51 g/mol. Its IUPAC name is [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone
PubChem CID7471884
Molecular FormulaC18H29N2OS+
Molecular Weight321.51 g/mol
Exact Mass321.20
IUPAC Name[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone
SMILESCc1ccsc1C[NH+]1CCC(C(=O)N2CCC[C@H](C)C2)CC1
InChIInChI=1S/C18H28N2OS/c1-14-4-3-8-20(12-14)18(21)16-5-9-19(10-6-16)13-17-15(2)7-11-22-17/h7,11,14,16H,3-6,8-10,12-13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyAJIRIBMOELIUNE-AWEZNQCLSA-O
XLogP2.11
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone with MolForge

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Related Compounds

[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methanone
CID 807320
[1-[(2,3-dimethoxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 6963032
[1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 7471877
[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
(3-methylpiperidin-1-yl)-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 43928880
4-[(3-methylthiophen-2-yl)methyl]morpholin-4-ium
CID 6943004
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55662229
4-(3-methylpiperidine-1-carbonyl)-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 109150065
[(7R)-1-methyl-5-[(3-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-7-yl]-piperidin-1-ylmethanone
CID 124807668
(4,4-difluorocyclohexyl)-(3-methylpiperidin-1-yl)methanone
CID 91070510
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone?
The IUPAC name of [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone (CID 7471884) is [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone.
What is the SMILES notation for [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone?
The canonical SMILES for [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone is Cc1ccsc1C[NH+]1CCC(C(=O)N2CCC[C@H](C)C2)CC1.
What is the InChIKey of [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone?
The InChIKey is AJIRIBMOELIUNE-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H28N2OS/c1-14-4-3-8-20(12-14)18(21)16-5-9-19(10-6-16)13-17-15(2)7-11-22-17/h7,11,14,16H,3-6,8-10,12-13H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone?
[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone has a molecular weight of 321.51 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-1-ium-4-yl]methanone is sourced from PubChem (CID 7471884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).