[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C21H29N2OS+ — CID 11935883

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)N[C@@H]2CCCC[C@@H]2C)c2cccs2)cc1
InChIInChI=1S/C21H28N2OS/c1-15-9-11-17(12-10-15)21(19-8-5-13-25-19)22-14-20(24)23-18-7-4-3-6-16(18)2/h5,8-13,16,18,21-22H,3-4,6-7,14H2,1-2H3,(H,23,24)/p+1/t16-,18+,21-/m0/s1
InChIKeyVIPZJTFJJJBRGK-CDXJDZJCSA-O
MW357.54 g/mol
LogP3.40
Rot. Bonds6

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 11935883) has the molecular formula C21H29N2OS+ and a molecular weight of 357.54 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID11935883
Molecular FormulaC21H29N2OS+
Molecular Weight357.54 g/mol
Exact Mass357.20
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]CC(=O)N[C@@H]2CCCC[C@@H]2C)c2cccs2)cc1
InChIInChI=1S/C21H28N2OS/c1-15-9-11-17(12-10-15)21(19-8-5-13-25-19)22-14-20(24)23-18-7-4-3-6-16(18)2/h5,8-13,16,18,21-22H,3-4,6-7,14H2,1-2H3,(H,23,24)/p+1/t16-,18+,21-/m0/s1
InChIKeyVIPZJTFJJJBRGK-CDXJDZJCSA-O
XLogP3.40
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935889
N-[(1S,2S)-2-methylcyclohexyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 11935888
[2-[[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11934454
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[2-(methoxycarbonylamino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868231
[2-(tert-butylcarbamoylamino)-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052120
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]azanium
CID 8867151
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869201
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8869195
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052172
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132177

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 11935883) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]CC(=O)N[C@@H]2CCCC[C@@H]2C)c2cccs2)cc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is VIPZJTFJJJBRGK-CDXJDZJCSA-O. The full InChI is InChI=1S/C21H28N2OS/c1-15-9-11-17(12-10-15)21(19-8-5-13-25-19)22-14-20(24)23-18-7-4-3-6-16(18)2/h5,8-13,16,18,21-22H,3-4,6-7,14H2,1-2H3,(H,23,24)/p+1/t16-,18+,21-/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 357.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 11935883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).