methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate

C20H25N3O2S — CID 139608880

IUPACmethyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
SMILESCCC[C@H](N)C(=S)N(Cc1ccc(C(=O)OC)cc1)Cc1cccnc1
InChIInChI=1S/C20H25N3O2S/c1-3-5-18(21)19(26)23(14-16-6-4-11-22-12-16)13-15-7-9-17(10-8-15)20(24)25-2/h4,6-12,18H,3,5,13-14,21H2,1-2H3/t18-/m0/s1
InChIKeySCSGUQLKSHYYQX-SFHVURJKSA-N
MW371.51 g/mol
LogP3.33
Rot. Bonds8

About methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate

methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate (PubChem CID 139608880) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
PubChem CID139608880
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
SMILESCCC[C@H](N)C(=S)N(Cc1ccc(C(=O)OC)cc1)Cc1cccnc1
InChIInChI=1S/C20H25N3O2S/c1-3-5-18(21)19(26)23(14-16-6-4-11-22-12-16)13-15-7-9-17(10-8-15)20(24)25-2/h4,6-12,18H,3,5,13-14,21H2,1-2H3/t18-/m0/s1
InChIKeySCSGUQLKSHYYQX-SFHVURJKSA-N
XLogP3.33
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[(2R)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608846
methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608966
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
1-[(4-ethylphenyl)methyl]-3-[(2R)-1-methoxypropan-2-yl]-1-(pyridin-3-ylmethyl)urea
CID 95283557
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
(111C)methyl pyridine-3-carboxylate
CID 11309537
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
CID 5128589
methyl (2S)-2-methyl-3-[methyl(pyridin-3-ylmethyl)amino]propanoate
CID 93035101

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate (CID 139608880) is methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate is CCC[C@H](N)C(=S)N(Cc1ccc(C(=O)OC)cc1)Cc1cccnc1.
What is the InChIKey of methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The InChIKey is SCSGUQLKSHYYQX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-3-5-18(21)19(26)23(14-16-6-4-11-22-12-16)13-15-7-9-17(10-8-15)20(24)25-2/h4,6-12,18H,3,5,13-14,21H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate has a molecular weight of 371.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 139608880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).