[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium

C22H28N3OS+ — CID 9136272

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCCc1ccc([C@H]([NH2+]CC(=O)N[C@](C)(C#N)C2CC2)c2cccs2)cc1
InChIInChI=1S/C22H27N3OS/c1-3-5-16-7-9-17(10-8-16)21(19-6-4-13-27-19)24-14-20(26)25-22(2,15-23)18-11-12-18/h4,6-10,13,18,21,24H,3,5,11-12,14H2,1-2H3,(H,25,26)/p+1/t21-,22+/m0/s1
InChIKeyTYNNTTNCODEDBQ-FCHUYYIVSA-O
MW382.55 g/mol
LogP3.16
Rot. Bonds9

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9136272) has the molecular formula C22H28N3OS+ and a molecular weight of 382.55 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9136272
Molecular FormulaC22H28N3OS+
Molecular Weight382.55 g/mol
Exact Mass382.19
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCCc1ccc([C@H]([NH2+]CC(=O)N[C@](C)(C#N)C2CC2)c2cccs2)cc1
InChIInChI=1S/C22H27N3OS/c1-3-5-16-7-9-17(10-8-16)21(19-6-4-13-27-19)24-14-20(26)25-22(2,15-23)18-11-12-18/h4,6-10,13,18,21,24H,3,5,11-12,14H2,1-2H3,(H,25,26)/p+1/t21-,22+/m0/s1
InChIKeyTYNNTTNCODEDBQ-FCHUYYIVSA-O
XLogP3.16
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051298
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769233
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8755557
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136398
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136200
[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8993631
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136258
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136254
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133831
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720792
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136328

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium (CID 9136272) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium is CCCc1ccc([C@H]([NH2+]CC(=O)N[C@](C)(C#N)C2CC2)c2cccs2)cc1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is TYNNTTNCODEDBQ-FCHUYYIVSA-O. The full InChI is InChI=1S/C22H27N3OS/c1-3-5-16-7-9-17(10-8-16)21(19-6-4-13-27-19)24-14-20(26)25-22(2,15-23)18-11-12-18/h4,6-10,13,18,21,24H,3,5,11-12,14H2,1-2H3,(H,25,26)/p+1/t21-,22+/m0/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 382.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9136272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).