[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C21H31N3OS+2 — CID 8804584

IUPAC[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3OS/c1-17-10-13-26-20(17)15-23(2)16-21(25)22-19-8-11-24(12-9-19)14-18-6-4-3-5-7-18/h3-7,10,13,19H,8-9,11-12,14-16H2,1-2H3,(H,22,25)/p+2
InChIKeyTYKFRXITPDCCQL-UHFFFAOYSA-P
MW373.57 g/mol
LogP0.43
Rot. Bonds7

About [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 8804584) has the molecular formula C21H31N3OS+2 and a molecular weight of 373.57 g/mol. Its IUPAC name is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID8804584
Molecular FormulaC21H31N3OS+2
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C21H29N3OS/c1-17-10-13-26-20(17)15-23(2)16-21(25)22-19-8-11-24(12-9-19)14-18-6-4-3-5-7-18/h3-7,10,13,19H,8-9,11-12,14-16H2,1-2H3,(H,22,25)/p+2
InChIKeyTYKFRXITPDCCQL-UHFFFAOYSA-P
XLogP0.43
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 8816554
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8594586
N-(1-benzylpiperidin-1-ium-4-yl)-2-(4-bromophenyl)acetamide
CID 9208935
[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817977
N-(1-benzylpiperidin-1-ium-4-yl)-2-phenylsulfanylacetamide
CID 7354720
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488628
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 9488626
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 8641765
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9434136
N-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-2-fluorobenzamide
CID 2534255

Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 8804584) is [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is TYKFRXITPDCCQL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H29N3OS/c1-17-10-13-26-20(17)15-23(2)16-21(25)22-19-8-11-24(12-9-19)14-18-6-4-3-5-7-18/h3-7,10,13,19H,8-9,11-12,14-16H2,1-2H3,(H,22,25)/p+2.
What are the key properties of [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 373.57 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8804584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).