ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate

C22H28N4O3S — CID 50830179

IUPACethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)NCc1ccnc(N2CCSCC2)c1)c1ccccc1
InChIInChI=1S/C22H28N4O3S/c1-2-29-21(27)15-19(18-6-4-3-5-7-18)25-22(28)24-16-17-8-9-23-20(14-17)26-10-12-30-13-11-26/h3-9,14,19H,2,10-13,15-16H2,1H3,(H2,24,25,28)
InChIKeyHRFFFXQRAHTXBQ-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.13
Rot. Bonds8

About ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate

ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate (PubChem CID 50830179) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate
PubChem CID50830179
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Nameethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CC(NC(=O)NCc1ccnc(N2CCSCC2)c1)c1ccccc1
InChIInChI=1S/C22H28N4O3S/c1-2-29-21(27)15-19(18-6-4-3-5-7-18)25-22(28)24-16-17-8-9-23-20(14-17)26-10-12-30-13-11-26/h3-9,14,19H,2,10-13,15-16H2,1H3,(H2,24,25,28)
InChIKeyHRFFFXQRAHTXBQ-UHFFFAOYSA-N
XLogP3.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate with MolForge

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Related Compounds

propan-2-yl 3-[[2-(azepan-1-yl)-4-pyridinyl]methylcarbamoylamino]-3-phenylpropanoate
CID 86898981
1-(2-ethylphenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
CID 50830146
1-(4-phenylbutan-2-yl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 42954515
3-amino-3-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119952941
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 119841340
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
2-hydroxy-2-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]acetamide
CID 111432227
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea
CID 52518727
1-(5-chloro-2-methoxyphenyl)-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]urea
CID 50830288
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455369
2-methyl-N-[(2-thiomorpholin-4-yl-4-pyridinyl)methyl]propan-2-amine
CID 62281237

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate (CID 50830179) is ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate is CCOC(=O)CC(NC(=O)NCc1ccnc(N2CCSCC2)c1)c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate?
The InChIKey is HRFFFXQRAHTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-2-29-21(27)15-19(18-6-4-3-5-7-18)25-22(28)24-16-17-8-9-23-20(14-17)26-10-12-30-13-11-26/h3-9,14,19H,2,10-13,15-16H2,1H3,(H2,24,25,28).
What are the key properties of ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate?
ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate has a molecular weight of 428.56 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-3-[(2-thiomorpholin-4-yl-4-pyridinyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 50830179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).