methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate

C17H18Cl2N4O3S — CID 36597434

IUPACmethyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C17H18Cl2N4O3S/c1-26-16(25)12-8-11(18)9-13(19)15(12)21-14(24)10-22-3-5-23(6-4-22)17-20-2-7-27-17/h2,7-9H,3-6,10H2,1H3,(H,21,24)
InChIKeyKYFMSRQGPTUBMS-UHFFFAOYSA-N
MW429.33 g/mol
LogP3.00
Rot. Bonds5

About methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate

methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 36597434) has the molecular formula C17H18Cl2N4O3S and a molecular weight of 429.33 g/mol. Its IUPAC name is methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID36597434
Molecular FormulaC17H18Cl2N4O3S
Molecular Weight429.33 g/mol
Exact Mass428.05
IUPAC Namemethyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN1CCN(c2nccs2)CC1
InChIInChI=1S/C17H18Cl2N4O3S/c1-26-16(25)12-8-11(18)9-13(19)15(12)21-14(24)10-22-3-5-23(6-4-22)17-20-2-7-27-17/h2,7-9H,3-6,10H2,1H3,(H,21,24)
InChIKeyKYFMSRQGPTUBMS-UHFFFAOYSA-N
XLogP3.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3,5-dichloro-2-[[2-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]acetyl]amino]benzoate
CID 30599791
N-(3,4-dichlorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136524
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47017403
N-(4-acetylphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 17444873
N-tert-butyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 51194247
N-(2-ethoxyphenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 36871528
N-cyclopropyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 29439867
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
CID 8530313
methyl 2-[[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22195287
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone;dihydrochloride
CID 28739
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17425103
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 52510657

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate (CID 36597434) is methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN1CCN(c2nccs2)CC1.
What is the InChIKey of methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is KYFMSRQGPTUBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3S/c1-26-16(25)12-8-11(18)9-13(19)15(12)21-14(24)10-22-3-5-23(6-4-22)17-20-2-7-27-17/h2,7-9H,3-6,10H2,1H3,(H,21,24).
What are the key properties of methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate?
methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 429.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dichloro-2-[[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 36597434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).