methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate

C18H25N3O4S — CID 9125643

IUPACmethyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N2CCS[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C18H25N3O4S/c1-19-17(23)14-6-4-13(5-7-14)10-20(2)12-16(22)21-8-9-26-15(11-21)18(24)25-3/h4-7,15H,8-12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyHIMFJEQVCHDZHF-HNNXBMFYSA-N
MW379.48 g/mol
LogP0.60
Rot. Bonds6

About methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate (PubChem CID 9125643) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate
PubChem CID9125643
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namemethyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate
SMILESCNC(=O)c1ccc(CN(C)CC(=O)N2CCS[C@H](C(=O)OC)C2)cc1
InChIInChI=1S/C18H25N3O4S/c1-19-17(23)14-6-4-13(5-7-14)10-20(2)12-16(22)21-8-9-26-15(11-21)18(24)25-3/h4-7,15H,8-12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKeyHIMFJEQVCHDZHF-HNNXBMFYSA-N
XLogP0.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate
CID 9125645
4-[[[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003132
N-methyl-4-[[methyl-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]methyl]benzamide
CID 9125636
N-methyl-4-[[methyl-(3-oxo-3-piperazin-1-ylpropyl)amino]methyl]benzamide
CID 120980533
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
4-[[[2-(azetidin-1-yl)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 54886018
4-[[[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9125996
methyl (2S)-4-[2-(2,3,4-trimethoxyphenyl)acetyl]thiomorpholine-2-carboxylate
CID 9084244
4-[[[2-(cyclohexylcarbamoylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9123296
4-[[[2-(dibenzylamino)-2-oxoethyl]-methylamino]methyl]-N-methylbenzamide
CID 9003318
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
methyl (2R)-4-[3-(3-oxo-1,4-benzothiazin-4-yl)propanoyl]thiomorpholine-2-carboxylate
CID 9272537

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate (CID 9125643) is methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate is CNC(=O)c1ccc(CN(C)CC(=O)N2CCS[C@H](C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate?
The InChIKey is HIMFJEQVCHDZHF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-19-17(23)14-6-4-13(5-7-14)10-20(2)12-16(22)21-8-9-26-15(11-21)18(24)25-3/h4-7,15H,8-12H2,1-3H3,(H,19,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9125643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).