1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine

C17H19Cl2FN2OS — CID 171177891

IUPAC1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
SMILESCCOc1c(F)cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)cc1Cl
InChIInChI=1S/C17H19Cl2FN2OS/c1-2-23-17-12(18)9-11(10-13(17)20)16(14-3-4-15(19)24-14)22-7-5-21-6-8-22/h3-4,9-10,16,21H,2,5-8H2,1H3/t16-/m0/s1
InChIKeyQQNGKFUHVDFOLM-INIZCTEOSA-N
MW389.32 g/mol
LogP4.59
Rot. Bonds5

About 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine

1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine (PubChem CID 171177891) has the molecular formula C17H19Cl2FN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
PubChem CID171177891
Molecular FormulaC17H19Cl2FN2OS
Molecular Weight389.32 g/mol
Exact Mass388.06
IUPAC Name1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
SMILESCCOc1c(F)cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)cc1Cl
InChIInChI=1S/C17H19Cl2FN2OS/c1-2-23-17-12(18)9-11(10-13(17)20)16(14-3-4-15(19)24-14)22-7-5-21-6-8-22/h3-4,9-10,16,21H,2,5-8H2,1H3/t16-/m0/s1
InChIKeyQQNGKFUHVDFOLM-INIZCTEOSA-N
XLogP4.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171167386
1-[(S)-(4-chloro-3-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine
CID 171177801
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171283311
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171177875
1-[(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-4-methylpentyl]piperazine
CID 171310503
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177876
1-[(R)-(5-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]piperazine;hydrochloride
CID 171179364
1-[(1R)-1-(3-chloro-4-ethoxy-5-fluorophenyl)but-3-enyl]piperazine
CID 171172817
(3S)-3-(3-chloro-4-ethoxy-5-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174813
1-[(R)-(3-chloro-4-ethoxy-5-fluorophenyl)-cyclopropylmethyl]piperazine
CID 171295923
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]piperazine
CID 171179318
1-[(R)-(5-chlorothiophen-2-yl)-(4-fluorophenyl)methyl]piperazine
CID 171178470

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine (CID 171177891) is 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine is CCOc1c(F)cc([C@@H](c2ccc(Cl)s2)N2CCNCC2)cc1Cl.
What is the InChIKey of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
The InChIKey is QQNGKFUHVDFOLM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19Cl2FN2OS/c1-2-23-17-12(18)9-11(10-13(17)20)16(14-3-4-15(19)24-14)22-7-5-21-6-8-22/h3-4,9-10,16,21H,2,5-8H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine?
1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine has a molecular weight of 389.32 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chloro-4-ethoxy-5-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 171177891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).