cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride

C18H22ClN3O3S — CID 154889798

IUPACcyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride
SMILESCl.N[C@@H](Cc1cscn1)C(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C18H21N3O3S.ClH/c19-16(9-14-10-25-11-20-14)17(22)21-13-7-5-12(6-8-13)18(23)24-15-3-1-2-4-15;/h5-8,10-11,15-16H,1-4,9,19H2,(H,21,22);1H/t16-;/m0./s1
InChIKeyOFFAMDQCEQOXNL-NTISSMGPSA-N
MW395.91 g/mol
LogP3.17
Rot. Bonds6

About cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride

cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride (PubChem CID 154889798) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namecyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride
PubChem CID154889798
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Namecyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride
SMILESCl.N[C@@H](Cc1cscn1)C(=O)Nc1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C18H21N3O3S.ClH/c19-16(9-14-10-25-11-20-14)17(22)21-13-7-5-12(6-8-13)18(23)24-15-3-1-2-4-15;/h5-8,10-11,15-16H,1-4,9,19H2,(H,21,22);1H/t16-;/m0./s1
InChIKeyOFFAMDQCEQOXNL-NTISSMGPSA-N
XLogP3.17
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride with MolForge

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Related Compounds

2-amino-3-(1,3-thiazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 135387018
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441
cyclododecyl 4-acetamidobenzoate
CID 3973983
N-cyclohexyl-4-[[4-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]benzamide
CID 86834806
cyclohexyl 4-(3-methylbutanoylamino)benzoate
CID 17128664
methyl 2-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87579921
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
cyclohexyl 4-(pyridine-4-carbonylamino)benzoate
CID 719338
cyclohexyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 17128629
cyclohexyl 4-(dimethylcarbamoylamino)benzoate
CID 110443782
cyclohexyl 4-[(2-phenylacetyl)amino]benzoate
CID 682571
cyclohexyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19165550

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride?
The IUPAC name of cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride (CID 154889798) is cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride.
What is the SMILES notation for cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride?
The canonical SMILES for cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride is Cl.N[C@@H](Cc1cscn1)C(=O)Nc1ccc(C(=O)OC2CCCC2)cc1.
What is the InChIKey of cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride?
The InChIKey is OFFAMDQCEQOXNL-NTISSMGPSA-N. The full InChI is InChI=1S/C18H21N3O3S.ClH/c19-16(9-14-10-25-11-20-14)17(22)21-13-7-5-12(6-8-13)18(23)24-15-3-1-2-4-15;/h5-8,10-11,15-16H,1-4,9,19H2,(H,21,22);1H/t16-;/m0./s1.
What are the key properties of cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride?
cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride has a molecular weight of 395.91 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]amino]benzoate;hydrochloride is sourced from PubChem (CID 154889798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).