ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate

C17H20Cl2N4O2S — CID 168583525

IUPACethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NCc3cnc(Cl)s3)cc2Cl)CC1
InChIInChI=1S/C17H20Cl2N4O2S/c1-2-25-17(24)23-7-5-22(6-8-23)15-4-3-12(9-14(15)18)20-10-13-11-21-16(19)26-13/h3-4,9,11,20H,2,5-8,10H2,1H3
InChIKeyDCEOYKPMUPEJKU-UHFFFAOYSA-N
MW415.35 g/mol
LogP4.34
Rot. Bonds5

About ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate

ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate (PubChem CID 168583525) has the molecular formula C17H20Cl2N4O2S and a molecular weight of 415.35 g/mol. Its IUPAC name is ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate
PubChem CID168583525
Molecular FormulaC17H20Cl2N4O2S
Molecular Weight415.35 g/mol
Exact Mass414.07
IUPAC Nameethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(NCc3cnc(Cl)s3)cc2Cl)CC1
InChIInChI=1S/C17H20Cl2N4O2S/c1-2-25-17(24)23-7-5-22(6-8-23)15-4-3-12(9-14(15)18)20-10-13-11-21-16(19)26-13/h3-4,9,11,20H,2,5-8,10H2,1H3
InChIKeyDCEOYKPMUPEJKU-UHFFFAOYSA-N
XLogP4.34
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]butan-1-one
CID 168583526
ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
CID 168580385
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 168583750
1-[4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylsulfonylphenyl]piperazin-1-yl]ethanone
CID 168581407
5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-1-ethyl-3H-indol-2-one
CID 168583424
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
tert-butyl 7-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 168581213
4-[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]phenol
CID 168580131
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-iodo-3-methylaniline
CID 168581142
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
CID 168582880
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate (CID 168583525) is ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NCc3cnc(Cl)s3)cc2Cl)CC1.
What is the InChIKey of ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is DCEOYKPMUPEJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2S/c1-2-25-17(24)23-7-5-22(6-8-23)15-4-3-12(9-14(15)18)20-10-13-11-21-16(19)26-13/h3-4,9,11,20H,2,5-8,10H2,1H3.
What are the key properties of ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 415.35 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168583525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).