methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate

C16H21N3O4S — CID 47040933

IUPACmethyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)N2CCSCC2)cc1
InChIInChI=1S/C16H21N3O4S/c1-23-15(21)11-17-14(20)10-12-2-4-13(5-3-12)18-16(22)19-6-8-24-9-7-19/h2-5H,6-11H2,1H3,(H,17,20)(H,18,22)
InChIKeyHMHJSJWVQPWZDC-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.10
Rot. Bonds5

About methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate (PubChem CID 47040933) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate
PubChem CID47040933
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)N2CCSCC2)cc1
InChIInChI=1S/C16H21N3O4S/c1-23-15(21)11-17-14(20)10-12-2-4-13(5-3-12)18-16(22)19-6-8-24-9-7-19/h2-5H,6-11H2,1H3,(H,17,20)(H,18,22)
InChIKeyHMHJSJWVQPWZDC-UHFFFAOYSA-N
XLogP1.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-[4-[[(2S)-2-methylmorpholine-4-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 94167830
methyl 2-[[2-[4-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119711546
N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 122331982
N-[4-(morpholin-4-ylmethyl)phenyl]thiomorpholine-4-carboxamide
CID 134584192
methyl 2-[[2-(4-methoxyphenyl)acetyl]amino]acetate
CID 3423294
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
methyl 2-[[2-[4-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]phenyl]acetyl]amino]acetate
CID 55964096
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
methyl 2-[[2-[4-[[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoacetyl]amino]phenyl]acetyl]amino]acetate
CID 47044380
methyl 2-[[2-[4-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781812
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate (CID 47040933) is methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)N2CCSCC2)cc1.
What is the InChIKey of methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate?
The InChIKey is HMHJSJWVQPWZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-23-15(21)11-17-14(20)10-12-2-4-13(5-3-12)18-16(22)19-6-8-24-9-7-19/h2-5H,6-11H2,1H3,(H,17,20)(H,18,22).
What are the key properties of methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate has a molecular weight of 351.43 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(thiomorpholine-4-carbonylamino)phenyl]acetyl]amino]acetate is sourced from PubChem (CID 47040933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).