[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C21H28N3O3S+ — CID 8866073

IUPAC[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCCOC(=O)N1CCC(NC(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C21H27N3O3S/c1-2-27-21(26)24-12-10-17(11-13-24)23-19(25)15-22-20(18-9-6-14-28-18)16-7-4-3-5-8-16/h3-9,14,17,20,22H,2,10-13,15H2,1H3,(H,23,25)/p+1/t20-/m0/s1
InChIKeyCTYOBMNJDVUOFW-FQEVSTJZSA-O
MW402.54 g/mol
LogP2.14
Rot. Bonds7

About [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 8866073) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID8866073
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCCOC(=O)N1CCC(NC(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)CC1
InChIInChI=1S/C21H27N3O3S/c1-2-27-21(26)24-12-10-17(11-13-24)23-19(25)15-22-20(18-9-6-14-28-18)16-7-4-3-5-8-16/h3-9,14,17,20,22H,2,10-13,15H2,1H3,(H,23,25)/p+1/t20-/m0/s1
InChIKeyCTYOBMNJDVUOFW-FQEVSTJZSA-O
XLogP2.14
TPSA75.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium with MolForge

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Related Compounds

ethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
CID 115285967
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 8695507
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111029870
ethyl 4-[[2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]piperidine-1-carboxylate
CID 46606199
ethyl 4-[[2-(1,2-diphenylethylamino)acetyl]amino]piperidine-1-carboxylate
CID 78818038
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
ethyl 4-[[N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111026488
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935889
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935883

Frequently Asked Questions

What is the IUPAC name of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 8866073) is [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is CCOC(=O)N1CCC(NC(=O)C[NH2+][C@@H](c2ccccc2)c2cccs2)CC1.
What is the InChIKey of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is CTYOBMNJDVUOFW-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-2-27-21(26)24-12-10-17(11-13-24)23-19(25)15-22-20(18-9-6-14-28-18)16-7-4-3-5-8-16/h3-9,14,17,20,22H,2,10-13,15H2,1H3,(H,23,25)/p+1/t20-/m0/s1.
What are the key properties of [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 402.54 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8866073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).